Artykuły w czasopismach: „TETREL BONDING”

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Bauzá, Antonio, Tiddo J. Mooibroek i Antonio Frontera. "Tetrel Bonding Interactions". Chemical Record 16, nr 1 (27.01.2016): 473–87. http://dx.doi.org/10.1002/tcr.201500256.

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Sethio, Daniel, Vytor Oliveira i Elfi Kraka. "Quantitative Assessment of Tetrel Bonding Utilizing Vibrational Spectroscopy". Molecules 23, nr 11 (25.10.2018): 2763. http://dx.doi.org/10.3390/molecules23112763.

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A set of 35 representative neutral and charged tetrel complexes was investigated with the objective of finding the factors that influence the strength of tetrel bonding involving single bonded C, Si, and Ge donors and double bonded C or Si donors. For the first time, we introduced an intrinsic bond strength measure for tetrel bonding, derived from calculated vibrational spectroscopy data obtained at the CCSD(T)/aug-cc-pVTZ level of theory and used this measure to rationalize and order the tetrel bonds. Our study revealed that the strength of tetrel bonds is affected by several factors, such as the magnitude of the σ-hole in the tetrel atom, the negative electrostatic potential at the lone pair of the tetrel-acceptor, the positive charge at the peripheral hydrogen of the tetrel-donor, the exchange-repulsion between the lone pair orbitals of the peripheral atoms of the tetrel-donor and the heteroatom of the tetrel-acceptor, and the stabilization brought about by electron delocalization. Thus, focusing on just one or two of these factors, in particular, the σ-hole description can only lead to an incomplete picture. Tetrel bonding covers a range of −1.4 to −26 kcal/mol, which can be strengthened by substituting the peripheral ligands with electron-withdrawing substituents and by positively charged tetrel-donors or negatively charged tetrel-acceptors.

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Zhang, Yu, Weizhou Wang i Yi-Bo Wang. "Tetrel bonding on graphene". Computational and Theoretical Chemistry 1147 (styczeń 2019): 8–12. http://dx.doi.org/10.1016/j.comptc.2018.11.011.

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Trievel, Raymond C., i Steve Scheiner. "Crystallographic and Computational Characterization of Methyl Tetrel Bonding in S-Adenosylmethionine-Dependent Methyltransferases". Molecules 23, nr 11 (13.11.2018): 2965. http://dx.doi.org/10.3390/molecules23112965.

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Tetrel bonds represent a category of non-bonding interaction wherein an electronegative atom donates a lone pair of electrons into the sigma antibonding orbital of an atom in the carbon group of the periodic table. Prior computational studies have implicated tetrel bonding in the stabilization of a preliminary state that precedes the transition state in SN2 reactions, including methyl transfer. Notably, the angles between the tetrel bond donor and acceptor atoms coincide with the prerequisite geometry for the SN2 reaction. Prompted by these findings, we surveyed crystal structures of methyltransferases in the Protein Data Bank and discovered multiple instances of carbon tetrel bonding between the methyl group of the substrate S-adenosylmethionine (AdoMet) and electronegative atoms of small molecule inhibitors, ions, and solvent molecules. The majority of these interactions involve oxygen atoms as the Lewis base, with the exception of one structure in which a chlorine atom of an inhibitor functions as the electron donor. Quantum mechanical analyses of a representative subset of the methyltransferase structures from the survey revealed that the calculated interaction energies and spectral properties are consistent with the values for bona fide carbon tetrel bonds. The discovery of methyl tetrel bonding offers new insights into the mechanism underlying the SN2 reaction catalyzed by AdoMet-dependent methyltransferases. These findings highlight the potential of exploiting these interactions in developing new methyltransferase inhibitors.

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Esrafili, Mehdi, i Parisasadat Mousavian. "Strong Tetrel Bonds: Theoretical Aspects and Experimental Evidence". Molecules 23, nr 10 (15.10.2018): 2642. http://dx.doi.org/10.3390/molecules23102642.

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In recent years, noncovalent interactions involving group-14 elements of the periodic table acting as a Lewis acid center (or tetrel-bonding interactions) have attracted considerable attention due to their potential applications in supramolecular chemistry, material science and so on. The aim of the present study is to characterize the geometry, strength and bonding properties of strong tetrel-bond interactions in some charge-assisted tetrel-bonded complexes. Ab initio calculations are performed, and the results are supported by the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) approaches. The interaction energies of the anionic tetrel-bonded complexes formed between XF3M molecule (X=F, CN; M=Si, Ge and Sn) and A− anions (A−=F−, Cl−, Br−, CN−, NC− and N3−) vary between −16.35 and −96.30 kcal/mol. The M atom in these complexes is generally characterized by pentavalency, i.e., is hypervalent. Moreover, the QTAIM analysis confirms that the anionic tetrel-bonding interaction in these systems could be classified as a strong interaction with some covalent character. On the other hand, it is found that the tetrel-bond interactions in cationic tetrel-bonded [p-NH3(C6H4)MH3]+···Z and [p-NH3(C6F4)MH3]+···Z complexes (M=Si, Ge, Sn and Z=NH3, NH2CH3, NH2OH and NH2NH2) are characterized by a strong orbital interaction between the filled lone-pair orbital of the Lewis base and empty BD*M-C orbital of the Lewis base. The substitution of the F atoms in the benzene ring provides a strong orbital interaction, and hence improved tetrel-bond interaction. For all charge-assisted tetrel-bonded complexes, it is seen that the formation of tetrel-bond interaction is accompanied bysignificant electron density redistribution over the interacting subunits. Finally, we provide some experimental evidence for the existence of such charge-assisted tetrel-bond interactions in crystalline phase.

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Hou, Ming-Chang, Shu-Bin Yang, Qing-Zhong Li, Jian-Bo Cheng, Hai-Bei Li i Shu-Feng Liu. "Tetrel Bond between 6-OTX3-Fulvene and NH3: Substituents and Aromaticity". Molecules 24, nr 1 (20.12.2018): 10. http://dx.doi.org/10.3390/molecules24010010.

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Carbon bonding is a weak interaction, particularly when a neutral molecule acts as an electron donor. Thus, there is an interesting question of how to enhance carbon bonding. In this paper, we found that the –OCH3 group at the exocyclic carbon of fulvene can form a moderate carbon bond with NH3 with an interaction energy of about −10 kJ/mol. The –OSiH3 group engages in a stronger tetrel bond than does the –OGeH3 group, while a reverse result is found for both –OSiF3 and –OGeF3 groups. The abnormal order in the former is mainly due to the stronger orbital interaction in the –OSiH3 complex, which has a larger deformation energy. The cyano groups adjoined to the fulvene ring not only cause a change in the interaction type, from vdW interactions in the unsubstituted system of –OCF3 to carbon bonding, but also greatly strengthen tetrel bonding. The formation of tetrel bonding has an enhancing effect on the aromaticity of the fulvene ring.

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Bauzá, Antonio, Tiddo J. Mooibroek i Antonio Frontera. "Tetrel-Bonding Interaction: Rediscovered Supramolecular Force?" Angewandte Chemie 125, nr 47 (2.10.2013): 12543–47. http://dx.doi.org/10.1002/ange.201306501.

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Bauzá, Antonio, Tiddo J. Mooibroek i Antonio Frontera. "Tetrel-Bonding Interaction: Rediscovered Supramolecular Force?" Angewandte Chemie International Edition 52, nr 47 (2.10.2013): 12317–21. http://dx.doi.org/10.1002/anie.201306501.

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Mahmoudi, Ghodrat, Antonio Bauzá i Antonio Frontera. "Concurrent agostic and tetrel bonding interactions in lead(ii) complexes with an isonicotinohydrazide based ligand and several anions". Dalton Transactions 45, nr 12 (2016): 4965–69. http://dx.doi.org/10.1039/c6dt00131a.

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We report for the first time the concurrent agostic and tetrel bonding interactions involving the heaviest tetrel atom (Pb) in N′-(phenyl(pyridin-2-yl)methylene)isonicotinohydrazide–PbX complexes (X = Cl, I, NCS, NO₂).

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Brammer, Lee. "Halogen bonding, chalcogen bonding, pnictogen bonding, tetrel bonding: origins, current status and discussion". Faraday Discuss. 203 (2017): 485–507. http://dx.doi.org/10.1039/c7fd00199a.

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The role of the closing lecture in a Faraday Discussion is to summarise the contributions made to the Discussion over the course of the meeting and in so doing capture the main themes that have arisen. This article is based upon my Closing Remarks Lecture at the 203^rdFaraday Discussion meeting on Halogen Bonding in Supramolecular and Solid State Chemistry, held in Ottawa, Canada, on 10–12^thJuly, 2017. The Discussion included papers on fundamentals and applications of halogen bonding in the solid state and solution phase. Analogous interactions involving main group elements outside group 17 were also examined. In the closing lecture and in this article these contributions have been grouped into the four themes: (a) fundamentals, (b) beyond the halogen bond, (c) characterisation, and (d) applications. The lecture and paper also include a short reflection on past work that has a bearing on the Discussion.

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Paudel, Hari Ram, Lucas José Karas i Judy I.-Chia Wu. "On the reciprocal relationship between σ-hole bonding and (anti)aromaticity gain in ketocyclopolyenes". Organic & Biomolecular Chemistry 18, nr 27 (2020): 5125–29. http://dx.doi.org/10.1039/d0ob01076f.

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σ-Hole bonding interactions (e.g., tetrel, pnictogen, chalcogen, and halogen bonding) can polarize π-electrons to enhance cyclic [4n] π-electron delocalization (i.e., antiaromaticity gain) or cyclic [4n + 2] π-electron delocalization (i.e., aromaticity gain).

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Varadwaj, Pradeep R. "Tetrel Bonding in Anion Recognition: A First Principles Investigation". Molecules 27, nr 23 (2.12.2022): 8449. http://dx.doi.org/10.3390/molecules27238449.

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Twenty-five molecule–anion complex systems [I4Tt···X−] (Tt = C, Si, Ge, Sn and Pb; X = F, Cl, Br, I and At) were examined using density functional theory (ωB97X-D) and ab initio (MP2 and CCSD) methods to demonstrate the ability of the tetrel atoms in molecular entities, I4Tt, to recognize the halide anions when in close proximity. The tetrel bond strength for the [I4C···X−] series and [I4Tt···X−] (Tt = Si, Sn; X = I, At), was weak-to-moderate, whereas that in the remaining 16 complexes was dative tetrel bond type with very large interaction energies and short Tt···X close contact distances. The basis set superposition error corrected interaction energies calculated with the highest-level theory applied, [CCSD(T)/def2-TZVPPD], ranged from −3.0 to −112.2 kcal mol−1. The significant variation in interaction energies was realized as a result of different levels of tetrel bonding environment between the interacting partners at the equilibrium geometries of the complex systems. Although the ωB97X-D computed intermolecular geometries and interaction energies of a majority of the [I4Tt···X−] complexes were close to those predicted by the highest level of theory, the MP2 results were shown to be misleading for some of these systems. To provide insight into the nature of the intermolecular chemical bonding environment in the 25 molecule–anion complexes investigated, we discussed the charge-density-based topological and isosurface features that emanated from the application of the quantum theory of atoms in molecules and independent gradient model approaches, respectively.

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Roy, Sourav, Michael G. B. Drew, Antonio Bauzá, Antonio Frontera i Shouvik Chattopadhyay. "Non-covalent tetrel bonding interactions in hemidirectional lead(ii) complexes with nickel(ii)-salen type metalloligands". New Journal of Chemistry 42, nr 8 (2018): 6062–76. http://dx.doi.org/10.1039/c7nj05148d.

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Scheiner, Steve. "Differential Binding of Tetrel-Bonding Bipodal Receptors to Monatomic and Polyatomic Anions". Molecules 24, nr 2 (9.01.2019): 227. http://dx.doi.org/10.3390/molecules24020227.

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Previous work has demonstrated that a bidentate receptor containing a pair of Sn atoms can engage in very strong interactions with halide ions via tetrel bonds. The question that is addressed here concerns the possibility that a receptor of this type might be designed that would preferentially bind a polyatomic over a monatomic anion since the former might better span the distance between the two Sn atoms. The binding of Cl− was thus compared to that of HCOO−, HSO4−, and H2PO4− with a wide variety of bidentate receptors. A pair of SnFH2 groups, as strong tetrel-binding agents, were first added to a phenyl ring in ortho, meta, and para arrangements. These same groups were also added in 1,3 and 1,4 positions of an aliphatic cyclohexyl ring. The tetrel-bonding groups were placed at the termini of (-C≡C-)n (n = 1,2) extending arms so as to further separate the two Sn atoms. Finally, the Sn atoms were incorporated directly into an eight-membered ring, rather than as appendages. The ordering of the binding energetics follows the HCO2− > Cl− > H2PO4− > HSO4− general pattern, with some variations in selected systems. The tetrel bonding is strong enough that in most cases, it engenders internal deformations within the receptors that allow them to engage in bidentate bonding, even for the monatomic chloride, which mutes any effects of a long Sn···Sn distance within the receptor.

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Ferrer, Maxime, Ibon Alkorta, José Elguero i Josep M. Oliva-Enrich. "Carboranes as Lewis Acids: Tetrel Bonding in CB11H11 Carbonium Ylide". Crystals 11, nr 4 (7.04.2021): 391. http://dx.doi.org/10.3390/cryst11040391.

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High-level quantum-chemical computations (G4MP2) are carried out in the study of complexes featuring tetrel bonding between the carbon atom in the carbenoid CB11H11—obtained by hydride removal in the C-H bond of the known closo-monocarbadodecaborate anion CB11H12(−) and acting as Lewis acid (LA)—and Lewis bases (LB) of different type; the electron donor groups in the tetrel bond feature carbon, nitrogen, oxygen, fluorine, silicon, phosphorus, sulfur, and chlorine atomic centres in neutral molecules as well as anions H(−), OH(−), and F(−). The empty radial 2pr vacant orbital on the carbon centre in CB11H11, which corresponds to the LUMO, acts as a Lewis acid or electron attractor, as shown by the molecular electrostatic potential (MEP) and electron localization function (ELF). The thermochemistry and topological analysis of the complexes {CB11H11:LB} are comprehensively analysed and classified according to shared or closed-shell interactions. ELF analysis shows that the tetrel C⋯X bond ranges from very polarised bonds, as in H11B11C:F(−) to very weak interactions as in H11B11C⋯FH and H11B11C⋯O=C=O.

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Scheiner, Steve. "Comparison of halide receptors based on H, halogen, chalcogen, pnicogen, and tetrel bonds". Faraday Discussions 203 (2017): 213–26. http://dx.doi.org/10.1039/c7fd00043j.

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A series of halide receptors are constructed and the geometries and energetics of their binding to F⁻, Cl⁻, and Br⁻assessed by quantum calculations. The dicationic receptors are based on a pair of imidazolium units, connectedviaa benzene spacer. The imidazoliums each donate a proton to a halide in a pair of H-bonds. Replacement of the two bonding protons by Br leads to bindingviaa pair of halogen bonds. Likewise, chalcogen, pnicogen, and tetrel bonds occur when the protons are replaced, respectively, by Se, As, and Ge. Regardless of the binding group considered, F⁻is bound much more strongly than are Cl⁻and Br⁻. With respect to the latter two halides, the binding energy is not very sensitive to the nature of the binding atom, whether H or some other atom. But there is a great deal of differentiation with respect to F⁻, where the order varies as tetrel > H ∼ pnicogen > halogen > chalcogen. The replacement of the various binding atoms by their analogues in the next row of the periodic table enhances the fluoride binding energy by 22–56%. The strongest fluoride binding agents utilize the tetrel bonds of the Sn atom, whereas it is I-halogen bonds that are preferred for Cl⁻and Br⁻. After incorporation of thermal and entropic effects, the halogen, chalcogen, and pnicogen bonding receptors do not represent much of an improvement over H-bonds with regard to this selectivity for F⁻, even I which binds quite strongly. In stark contrast, the tetrel-bonding derivatives, both Ge and Sn, show by far the greatest selectivity for F⁻over the other halides, as much as 10¹³, an enhancement of six orders of magnitude when compared to the H-bonding receptor.

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Mahmoudi, Ghodrat, Antonio Bauzá, Mojtaba Amini, Elies Molins, Joel T. Mague i Antonio Frontera. "On the importance of tetrel bonding interactions in lead(ii) complexes with (iso)nicotinohydrazide based ligands and several anions". Dalton Transactions 45, nr 26 (2016): 10708–16. http://dx.doi.org/10.1039/c6dt01947a.

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Yang, Jianming, Qinwei Yu, Fang-Ling Yang, Ka Lu, Chao-Xian Yan, Wei Dou, Lizi Yang i Pan-Pan Zhou. "Competition and cooperativity of hydrogen-bonding and tetrel-bonding interactions involving triethylene diamine (DABCO), H2O and CO2 in air". New Journal of Chemistry 44, nr 6 (2020): 2328–38. http://dx.doi.org/10.1039/c9nj06036g.

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Melichar, Petr, Drahomír Hnyk i Jindřich Fanfrlík. "A systematic examination of classical and multi-center bonding in heteroborane clusters". Physical Chemistry Chemical Physics 20, nr 7 (2018): 4666–75. http://dx.doi.org/10.1039/c7cp07422k.

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Seth, Saikat Kumar, Antonio Bauzá, Ghodrat Mahmoudi, Vladimir Stilinović, Elena López-Torres, Guillermo Zaragoza, Anastasios D. Keramidas i Antonio Frontera. "On the importance of Pb⋯X (X = O, N, S, Br) tetrel bonding interactions in a series of tetra- and hexa-coordinated Pb(ii) compounds". CrystEngComm 20, nr 34 (2018): 5033–44. http://dx.doi.org/10.1039/c8ce00919h.

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García-Santos, Isabel, Alfonso Castiñeiras, Ghodrat Mahmoudi, Maria G. Babashkina, Ennio Zangrando, Rosa M. Gomila, Antonio Frontera i Damir A. Safin. "Lead(ii) supramolecular structures formed through a cooperative influence of the hydrazinecarbothioamide derived and ancillary ligands". CrystEngComm 24, nr 2 (2022): 368–78. http://dx.doi.org/10.1039/d1ce01251g.

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We report on tetrel bonding and other noncovalent interactions in the lead(ii)-derived complexes with the hydrazinecarbothioamide derived and ancillary ligands, which predominantly drive the formation of extended architectures.

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Mirdya, Saikat, Snehasis Banerjee i Shouvik Chattopadhyay. "An insight into the non-covalent Pb⋯S and S⋯S interactions in the solid-state structure of a hemidirected lead(ii) complex". CrystEngComm 22, nr 2 (2020): 237–47. http://dx.doi.org/10.1039/c9ce01548e.

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Majumdar, Dhrubajyoti, Sourav Roy i Antonio Frontera. "The importance of tetrel bonding interactions with carbon in two arrestive iso-structural Cd(ii)–Salen coordination complexes: a comprehensive DFT overview in crystal engineering". RSC Advances 12, nr 55 (2022): 35860–72. http://dx.doi.org/10.1039/d2ra07080d.

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Two preeminent iso-structural Cd(ii)–Salen complexes were synthesized and structurally characterized. The unique tetrel bonding interactions involving the CH3 group have been reported in a reassessed dimension of the DFT.

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Frontera, Antonio. "Tetrel Bonding Interactions Involving Carbon at Work: Recent Advances in Crystal Engineering and Catalysis". C—Journal of Carbon Research 6, nr 4 (25.09.2020): 60. http://dx.doi.org/10.3390/c6040060.

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The σ- and π-hole interactions are used to define attractive forces involving elements of groups 12–18 of the periodic table acting as Lewis acids and any electron rich site (Lewis base, anion, and π-system). When the electrophilic atom belongs to group 14, the resulting interaction is termed a tetrel bond. In the first part of this feature paper, tetrel bonds formed in crystalline solids involving sp3-hybridized carbon atom are described and discussed by using selected structures retrieved from the Cambridge Structural Database. The interaction is characterized by a strong directionality (close to linearity) due to the small size of the σ-hole in the C-atom opposite the covalently bonded electron withdrawing group. The second part describes the utilization of two allotropic forms of carbon (C60 and carbon nanotubes) as supramolecular catalysts based on anion–π interactions (π-hole tetrel bonding). This part emphasizes that the π-hole, which is considerably more accessible by nucleophiles than the σ-hole, can be conveniently used in supramolecular catalysis.

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Akbari Afkhami, Farhad, Ghodrat Mahmoudi, Fengrui Qu, Arunava Gupta, Muhammet Köse, Ennio Zangrando, Fedor I. Zubkov, Ibon Alkorta i Damir A. Safin. "Supramolecular lead(ii) architectures engineered by tetrel bonds". CrystEngComm 22, nr 13 (2020): 2389–96. http://dx.doi.org/10.1039/d0ce00102c.

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The structures, including tetrel bonding, of Pb^II coordination compounds assembled from N′-(pyridin-2-ylmethylene)picolinohydrazide, N′-(pyridin-2-ylmethylene)nicotinohydrazide and N′-(1-(pyridin-2-yl)ethylidene)isonicotinohydrazide ligands are discussed.

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Heywood, Victoria L., Thomas P. J. Alford, Julius J. Roeleveld, Siebe J. Lekanne Deprez, Abraham Verhoofstad, Jarl Ivar van der Vlugt, Sérgio R. Domingos, Melanie Schnell, Anthony P. Davis i Tiddo J. Mooibroek. "Observations of tetrel bonding between sp3-carbon and THF". Chemical Science 11, nr 20 (2020): 5289–93. http://dx.doi.org/10.1039/d0sc01559h.

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sp³-C⋯THF tetrel bonding was observed in the crystalline state and in the gas phase. Density functional calculations revealed interaction energies up to −11.2 kcal mol⁻¹ and showed that these adducts are held together mainly by electrostatics.

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Mahmoudi, Ghodrat, Saikat Kumar Seth, Antonio Bauzá, Fedor I. Zubkov, Atash V. Gurbanov, Jonathan White, Vladimir Stilinović, Thomas Doert i Antonio Frontera. "Pb⋯X (X = N, S, I) tetrel bonding interactions in Pb(ii) complexes: X-ray characterization, Hirshfeld surfaces and DFT calculations". CrystEngComm 20, nr 20 (2018): 2812–21. http://dx.doi.org/10.1039/c8ce00110c.

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We report the synthesis and X-ray characterization of four new Pb(ii) complexes of nicotinoylhydrazone and picolinoylhydrazone-based ligands and three different anionic co-ligands (acetate, thiocyanate and iodide) exhibiting relevant tetrel bonding interactions.

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Franconetti, Antonio, i Antonio Frontera. "“Like–like” tetrel bonding interactions between Sn centres: a combinedab initioand CSD study". Dalton Transactions 48, nr 30 (2019): 11208–16. http://dx.doi.org/10.1039/c9dt01953g.

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In this manuscript, we combine a search in the Cambridge Structural Database (CSD) andab initiocalculations (RI-MP2/def2-TZVP level of theory) to analyse the ability of Sn to establish ‘like–like’ tetrel bonding interactions.

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Laconsay, Croix J., i John Morrison Galbraith. "A valence bond theory treatment of tetrel bonding interactions". Computational and Theoretical Chemistry 1116 (wrzesień 2017): 202–6. http://dx.doi.org/10.1016/j.comptc.2017.02.017.

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Mahmoudi, Ghodrat, Ennio Zangrando, Mariusz P. Mitoraj, Atash V. Gurbanov, Fedor I. Zubkov, Maryam Moosavifar, Irina A. Konyaeva, Alexander M. Kirillov i Damir A. Safin. "Extended lead(ii) architectures engineered via tetrel bonding interactions". New Journal of Chemistry 42, nr 7 (2018): 4959–71. http://dx.doi.org/10.1039/c8nj00525g.

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Wang, Changwei, Yama Aman, Xiaoxi Ji i Yirong Mo. "Tetrel bonding interaction: an analysis with the block-localized wavefunction (BLW) approach". Physical Chemistry Chemical Physics 21, nr 22 (2019): 11776–84. http://dx.doi.org/10.1039/c9cp01710k.

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In this study, fifty-one iconic tetrel bonding complexes were studied using the block localized wave function (BLW) method which can derive the self-consistent wavefunction for an electron-localized (diabatic) state where charge transfer is strictly deactivated.

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Chandra, Swaroop, Nandalal Mahapatra, N. Ramanathan i K. Sundararajan. "CO2-NH3 dimers: Dominance of π-hole driven tetrel bonding over hydrogen bonding". Chemical Physics Letters 828 (październik 2023): 140722. http://dx.doi.org/10.1016/j.cplett.2023.140722.

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Mondal, Ipsita, Antonio Frontera i Shouvik Chattopadhyay. "On the importance of RH3C⋯N tetrel bonding interactions in the solid state of a dinuclear zinc complex with a tetradentate Schiff base ligand". CrystEngComm 23, nr 18 (2021): 3391–97. http://dx.doi.org/10.1039/d0ce01864c.

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The tetrel bonding and π-stacking interactions in a new dinuclear zinc complex using a tetradentate N₂O₂ donor Schiff base have been analysed energetically using DFT calculations and several computational tools.

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Majumdar, Dhrubajyoti, A. Frontera, Rosa M. Gomila, Sourav Das i Kalipada Bankura. "Synthesis, spectroscopic findings and crystal engineering of Pb(ii)–Salen coordination polymers, and supramolecular architectures engineered by σ-hole/spodium/tetrel bonds: a combined experimental and theoretical investigation". RSC Advances 12, nr 10 (2022): 6352–63. http://dx.doi.org/10.1039/d1ra09346k.

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We report σ-hole interaction/spodium/tetrel bonding and other non-covalent interactions in a heteronuclear Pb(ii)–Salen coordination polymer using DFT, HSA, QTAIM/NCI, and QTAIM/ELF plots. The non-covalent interactions predominantly drive the formation of extended architectures.

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Mirdya, Saikat, Antonio Frontera i Shouvik Chattopadhyay. "Formation of a tetranuclear supramolecule via non-covalent Pb⋯Cl tetrel bonding interaction in a hemidirected lead(ii) complex with a nickel(ii) containing metaloligand". CrystEngComm 21, nr 44 (2019): 6859–68. http://dx.doi.org/10.1039/c9ce01283d.

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A hetero-nuclear nickel(ii)/lead(ii) complex has been synthesized and characterized. The tetrel bonding interactions established between the σ-hole at the hemi-coordinated lead(ii) and the electron rich chlorido ligand has been analyzed by DFT study.

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36

McDowell, Sean A. C., Ruijing Wang i Qingzhong Li. "Interactions in Model Ionic Dyads and Triads Containing Tetrel Atoms". Molecules 25, nr 18 (14.09.2020): 4197. http://dx.doi.org/10.3390/molecules25184197.

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The interactions in model ionic YTX3···Z (Y = NC, F, Cl, Br; X = F, Cl, Br, Z = F−, Cl−, Br−, Li+) dyads containing the tetrel atoms, T = C, Si, Ge, were studied using ab initio computational methods, including an energy decomposition analysis, which found that the YTX3 molecules were stabilized by both anions (via tetrel bonding) and cations (via polarization). For the tetrel-bonded dyads, both the electrostatic and polarization forces make comparable contributions to the binding in the C-containing dyads, whereas, electrostatic forces are by far the largest contributor to the binding in the Si- and Ge-containing analogues. Model metastable Li+···NCTCl3···F− (T = C, Si, Ge) triads were found to be lower in energy than the combined energy of the Li+ + NCTCl3 + F− fragments. The pair energies and cooperative energies for these highly polar triads were also computed and discussed.

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Thomas, Sajesh P., Amol G. Dikundwar, Sounak Sarkar, Mysore S. Pavan, Rumpa Pal, Venkatesha R. Hathwar i Tayur N. Guru Row. "The Relevance of Experimental Charge Density Analysis in Unraveling Noncovalent Interactions in Molecular Crystals". Molecules 27, nr 12 (8.06.2022): 3690. http://dx.doi.org/10.3390/molecules27123690.

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The work carried out by our research group over the last couple of decades in the context of quantitative crystal engineering involves the analysis of intermolecular interactions such as carbon (tetrel) bonding, pnicogen bonding, chalcogen bonding, and halogen bonding using experimental charge density methodology is reviewed. The focus is to extract electron density distribution in the intermolecular space and to obtain guidelines to evaluate the strength and directionality of such interactions towards the design of molecular crystals with desired properties. Following the early studies on halogen bonding interactions, several “sigma-hole” interaction types with similar electrostatic origins have been explored in recent times for their strength, origin, and structural consequences. These include interactions such as carbon (tetrel) bonding, pnicogen bonding, chalcogen bonding, and halogen bonding. Experimental X-ray charge density analysis has proved to be a powerful tool in unraveling the strength and electronic origin of such interactions, providing insights beyond the theoretical estimates from gas-phase molecular dimer calculations. In this mini-review, we outline some selected contributions from the X-ray charge density studies to the field of non-covalent interactions (NCIs) involving elements of the groups 14–17 of the periodic table. Quantitative insights into the nature of these interactions obtained from the experimental electron density distribution and subsequent topological analysis by the quantum theory of atoms in molecules (QTAIM) have been discussed. A few notable examples of weak interactions have been presented in terms of their experimental charge density features. These examples reveal not only the strength and beauty of X-ray charge density multipole modeling as an advanced structural chemistry tool but also its utility in providing experimental benchmarks for the theoretical studies of weak interactions in crystals.

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Li, Qingzhong, Xin Guo, Xin Yang, Wenzuo Li, Jianbo Cheng i Hai-Bei Li. "A σ-hole interaction with radical species as electron donors: does single-electron tetrel bonding exist?" Phys. Chem. Chem. Phys. 16, nr 23 (2014): 11617–25. http://dx.doi.org/10.1039/c4cp01209g.

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McDowell, Sean A. C. "Strong bonding motif in model molecular clusters containing tetrel atoms". Chemical Physics Letters 771 (maj 2021): 138471. http://dx.doi.org/10.1016/j.cplett.2021.138471.

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Taylor, Mark S. "Anion recognition based on halogen, chalcogen, pnictogen and tetrel bonding". Coordination Chemistry Reviews 413 (czerwiec 2020): 213270. http://dx.doi.org/10.1016/j.ccr.2020.213270.

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Franconetti, Antonio, i Antonio Frontera. "Theoretical and Crystallographic Study of Lead(IV) Tetrel Bonding Interactions". Chemistry – A European Journal 25, nr 23 (kwiecień 2019): 6007–13. http://dx.doi.org/10.1002/chem.201900447.

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Wei, Yuanxin, Qingzhong Li, Xin Yang i Sean A. C. McDowell. "Intramolecular Si⋅⋅⋅O Tetrel Bonding: Tuning of Substituents and Cooperativity". ChemistrySelect 2, nr 34 (1.12.2017): 11104–12. http://dx.doi.org/10.1002/slct.201702280.

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Roeleveld, Julius J., Siebe J. Lekanne Deprez, Abraham Verhoofstad, Antonio Frontera, Jarl Ivar Vlugt i Tiddo Jonathan Mooibroek. "Engineering Crystals Using sp 3 ‐C Centred Tetrel Bonding Interactions". Chemistry – A European Journal 26, nr 44 (20.07.2020): 10126–32. http://dx.doi.org/10.1002/chem.202002613.

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Varadwaj, Pradeep R., Arpita Varadwaj, Helder M. Marques i Koichi Yamashita. "Methylammonium Tetrel Halide Perovskite Ion Pairs and Their Dimers: The Interplay between the Hydrogen-, Pnictogen- and Tetrel-Bonding Interactions". International Journal of Molecular Sciences 24, nr 13 (23.06.2023): 10554. http://dx.doi.org/10.3390/ijms241310554.

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The structural stability of the extensively studied organic–inorganic hybrid methylammonium tetrel halide perovskite semiconductors, MATtX3 (MA = CH3NH3+; Tt = Ge, Sn, Pb; X = Cl, Br, I), arises as a result of non-covalent interactions between an organic cation (CH3NH3+) and an inorganic anion (TtX3−). However, the basic understanding of the underlying chemical bonding interactions in these systems that link the ionic moieties together in complex configurations is still limited. In this study, ion pair models constituting the organic and inorganic ions were regarded as the repeating units of periodic crystal systems and density functional theory simulations were performed to elucidate the nature of the non-covalent interactions between them. It is demonstrated that not only the charge-assisted N–H···X and C–H···X hydrogen bonds but also the C–N···X pnictogen bonds interact to stabilize the ion pairs and to define their geometries in the gas phase. Similar interactions are also responsible for the formation of crystalline MATtX3 in the low-temperature phase, some of which have been delineated in previous studies. In contrast, the Tt···X tetrel bonding interactions, which are hidden as coordinate bonds in the crystals, play a vital role in holding the inorganic anionic moieties (TtX3−) together. We have demonstrated that each Tt in each [CH3NH3+•TtX3−] ion pair has the capacity to donate three tetrel (σ-hole) bonds to the halides of three nearest neighbor TtX3− units, thus causing the emergence of an infinite array of 3D TtX64− octahedra in the crystalline phase. The TtX44− octahedra are corner-shared to form cage-like inorganic frameworks that host the organic cation, leading to the formation of functional tetrel halide perovskite materials that have outstanding optoelectronic properties in the solid state. We harnessed the results using the quantum theory of atoms in molecules, natural bond orbital, molecular electrostatic surface potential and independent gradient models to validate these conclusions.

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Lu, Tao, Jiaqi Zhang, Qian Gou i Gang Feng. "Structure and C⋯N tetrel-bonding of the isopropylamine–CO2 complex studied by microwave spectroscopy and theoretical calculations". Physical Chemistry Chemical Physics 22, nr 16 (2020): 8467–75. http://dx.doi.org/10.1039/d0cp00925c.

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The structural and energetic features of C⋯N tetrel bond and C–H⋯O hydrogen bonds linking CO₂ and aliphatic amines were characterized with rotational spectroscopy and quantum chemical calculations.

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Frontera, Antonio, i Antonio Bauzá. "On the Importance of σ–Hole Interactions in Crystal Structures". Crystals 11, nr 10 (7.10.2021): 1205. http://dx.doi.org/10.3390/cryst11101205.

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Elements from groups 14–18 and periods 3–6 commonly behave as Lewis acids, which are involved in directional noncovalent interactions (NCI) with electron-rich species (lone pair donors), π systems (aromatic rings, triple and double bonds) as well as nonnucleophilic anions (BF4−, PF6−, ClO4−, etc.). Moreover, elements of groups 15 to 17 are also able to act as Lewis bases (from one to three available lone pairs, respectively), thus presenting a dual character. These emerging NCIs where the main group element behaves as Lewis base, belong to the σ–hole family of interactions. Particularly (i) tetrel bonding for elements belonging to group 14, (ii) pnictogen bonding for group 15, (iii) chalcogen bonding for group 16, (iv) halogen bonding for group 17, and (v) noble gas bondings for group 18. In general, σ–hole interactions exhibit different features when moving along the same group (offering larger and more positive σ–holes) or the same row (presenting a different number of available σ–holes and directionality) of the periodic table. This is illustrated in this review by using several examples retrieved from the Cambridge Structural Database (CSD), especially focused on σ–hole interactions, complemented with molecular electrostatic potential surfaces of model systems.

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Burguera, Sergi, Antonio Frontera i Antonio Bauzá. "Substituent Effects in Tetrel Bonds Involving Aromatic Silane Derivatives: An ab initio Study". Molecules 28, nr 5 (5.03.2023): 2385. http://dx.doi.org/10.3390/molecules28052385.

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In this manuscript substituent effects in several silicon tetrel bonding (TtB) complexes were investigated at the RI-MP2/def2-TZVP level of theory. Particularly, we have analysed how the interaction energy is influenced by the electronic nature of the substituent in both donor and acceptor moieties. To achieve that, several tetrafluorophenyl silane derivatives have been substituted at the meta and para positions by several electron donating and electron withdrawing groups (EDG and EWG, respectively), such as –NH2, –OCH3, –CH3, –H, –CF3 and –CN substituents. As electron donor molecules, we have used a series of hydrogen cyanide derivatives using the same EDGs and EWGs. We have obtained the Hammett’s plots for different combinations of donors and acceptors and in all cases we have obtained good regression plots (interaction energies vs. Hammet’s σ parameter). In addition, we have used the electrostatic potential (ESP) surface analysis as well as the Bader’s theory of atoms in molecules (AIM) and noncovalent interaction plot (NCI plot) techniques to further characterize the TtBs studied herein. Finally, a Cambridge Structural Database (CSD) inspection was carried out, retrieving several structures where halogenated aromatic silanes participate in tetrel bonding interactions, being an additional stabilization force of their supramolecular architectures.

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Scheiner, Steve. "Tetrel Bonding as a Vehicle for Strong and Selective Anion Binding". Molecules 23, nr 5 (11.05.2018): 1147. http://dx.doi.org/10.3390/molecules23051147.

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García-LLinás, Xavier, Antonio Bauzá, Saikat K. Seth i Antonio Frontera. "Importance of R–CF3···O Tetrel Bonding Interactions in Biological Systems". Journal of Physical Chemistry A 121, nr 28 (11.07.2017): 5371–76. http://dx.doi.org/10.1021/acs.jpca.7b06052.

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Ullah, Hussain, Brendan Twamley, Amir Waseem, Muhammed Khawar Rauf, Muhammad Nawaz Tahir, James A. Platts i Robert J. Baker. "Tin···Oxygen Tetrel Bonding: A Combined Structural, Spectroscopic, and Computational Study". Crystal Growth & Design 17, nr 7 (21.06.2017): 4021–27. http://dx.doi.org/10.1021/acs.cgd.7b00678.

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