Relevant bibliographies by topics / TETREL BONDING

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Academic literature on the topic 'TETREL BONDING'

Author: Grafiati
Published: 6 September 2023

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Journal articles on the topic "TETREL BONDING"

1

Bauzá, Antonio, Tiddo J. Mooibroek, and Antonio Frontera. "Tetrel Bonding Interactions." Chemical Record 16, no. 1 (2016): 473–87. http://dx.doi.org/10.1002/tcr.201500256.

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2

Sethio, Daniel, Vytor Oliveira, and Elfi Kraka. "Quantitative Assessment of Tetrel Bonding Utilizing Vibrational Spectroscopy." Molecules 23, no. 11 (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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3

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

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4

Trievel, Raymond C., and Steve Scheiner. "Crystallographic and Computational Characterization of Methyl Tetrel Bonding in S-Adenosylmethionine-Dependent Methyltransferases." Molecules 23, no. 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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5

Esrafili, Mehdi, and Parisasadat Mousavian. "Strong Tetrel Bonds: Theoretical Aspects and Experimental Evidence." Molecules 23, no. 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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6

Hou, Ming-Chang, Shu-Bin Yang, Qing-Zhong Li, Jian-Bo Cheng, Hai-Bei Li, and Shu-Feng Liu. "Tetrel Bond between 6-OTX3-Fulvene and NH3: Substituents and Aromaticity." Molecules 24, no. 1 (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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7

Bauzá, Antonio, Tiddo J. Mooibroek, and Antonio Frontera. "Tetrel-Bonding Interaction: Rediscovered Supramolecular Force?" Angewandte Chemie 125, no. 47 (2013): 12543–47. http://dx.doi.org/10.1002/ange.201306501.

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8

Bauzá, Antonio, Tiddo J. Mooibroek, and Antonio Frontera. "Tetrel-Bonding Interaction: Rediscovered Supramolecular Force?" Angewandte Chemie International Edition 52, no. 47 (2013): 12317–21. http://dx.doi.org/10.1002/anie.201306501.

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9

Mahmoudi, Ghodrat, Antonio Bauzá, and Antonio Frontera. "Concurrent agostic and tetrel bonding interactions in lead(ii) complexes with an isonicotinohydrazide based ligand and several anions." Dalton Transactions 45, no. 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, NO<sub>2</sub>).
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10

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<sup>rd</sup>Faraday Discussion meeting on Halogen Bonding in Supramolecular and Solid State Chemistry, held in Ottawa, Canada, on 10–12<sup>th</sup>July, 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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