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Journal articles on the topic 'EDA-NOCV'

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Author: Grafiati

Published: 10 March 2023

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1

Caramori, Giovanni F., Ina Østrøm, Alexandre O. Ortolan, Glaucio R. Nagurniak, Vitor M. Besen, Alvaro Muñoz-Castro, Renato P. Orenha, Renato L. T. Parreira, and Sérgio E. Galembeck. "The usefulness of energy decomposition schemes to rationalize host–guest interactions." Dalton Transactions 49, no. 48 (2020): 17457–71. http://dx.doi.org/10.1039/d0dt03518a.

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2

Nag, Ekta, Aditya Kulkarni, Sai Manoj N. V. T. Gorantla, Nico Graw, Maria Francis, Regine Herbst-Irmer, Dietmar Stalke, Herbert W. Roesky, Kartik Chandra Mondal, and Sudipta Roy. "Fluorescent organo-antimony compounds as precursors for syntheses of redox-active trimeric and dimeric alkali metal antimonides: an insight into electron transfer reduction processes." Dalton Transactions 51, no. 5 (2022): 1791–805. http://dx.doi.org/10.1039/d1dt03398k.

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Fluorescent diarylchlorostibane, distibane are utilized as precursors for syntheses of redox-active dimeric/trimeric alkali-metal antimonides by reductive dehalogenation. DFT and EDA-NOCV analysis are performed to shed light on the electron transfer mechanism.

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3

Momeni, Mohammad R., Lisa Shulman, Eric Rivard, and Alex Brown. "Interplay of donor–acceptor interactions in stabilizing boron nitride compounds: insights from theory." Physical Chemistry Chemical Physics 17, no. 25 (2015): 16525–35. http://dx.doi.org/10.1039/c5cp01993a.

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The chemical bonds in donor–acceptor stabilized linear and cyclic (BN)_n (n = 1–3) adducts are examined using natural bond orbital (NBO), atoms-in-molecules (AIM), and energy decomposition (EDA-NOCV) analyses.

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4

Gorantla, Sai Manoj N. V. T., Maria Francis, Sudipta Roy, and Kartik Chandra Mondal. "Bonding and stability of donor ligand-supported heavier analogues of cyanogen halides (L′)PSi(X)(L)." RSC Advances 11, no. 12 (2021): 6586–603. http://dx.doi.org/10.1039/d0ra10338a.

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The bonding and stability of elusive heavier cyanogen halide analogues (L′)PSi(X)(L) have been theoretically investigated using EDA-NOCV method. Variation of ligands and halogen on Si atom had a significant effect on the stability of these species.

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5

Bayat, Mehdi, Asieh Sedghi, Leila Ebrahimkhani, and Seyyed Javad Sabounchei. "N-Heterocyclic carbene or phosphorus ylide: which one forms a stronger bond with group 11 metals? A theoretical study." Dalton Transactions 46, no. 1 (2017): 207–20. http://dx.doi.org/10.1039/c6dt03814j.

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Comparison of the results of EDA-NOCV for the M←C bond in [NHC(R) → MR′] and [{P(Ph)₃CHR} ← MCl] complexes reveals that the phosphorus ylides are slightly better σ-donors and weaker π-acceptors than the corresponding NHC(R).

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6

Cheng, Juanjuan, Liyan Cai, Zhen Pu, Bing Xu, and Xuefeng Wang. "F2BMF (M = B and Al) Molecules: A Matrix Infrared Spectra and Theoretical Calculations Investigation." Molecules 28, no. 2 (January 5, 2023): 554. http://dx.doi.org/10.3390/molecules28020554.

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Reactions of laser-ablated B and Al atoms with BF3 have been explored in the 4 K excess neon through the matrix isolation infrared spectrum, isotopic substitutions and quantum chemical calculations. The inserted complexes F2BMF (M = B, Al) were identified by anti-symmetric and symmetric stretching modes of F-B-F, and the F-11B-F stretch modes are at 1336.9 and 1202.4 cm−1 for F211B11BF and at 1281.5 and 1180.8 cm−1 for F211BAlF. The CASSCF analysis, EDA-NOCV calculation and the theory of atoms-in-molecules (AIM) are applied to investigate the bonding characters of F2BBF and F2BAlF molecules. The bonding difference between boron and aluminum complexes reveals interesting chemistries, and the FB species stabilization by a main group atom was first observed in this article.

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7

Kégl, Tímea R., László Kollár, and Tamás Kégl. "DFT Study on the Mechanism of Iron-Catalyzed Diazocarbonylation." Molecules 25, no. 24 (December 11, 2020): 5860. http://dx.doi.org/10.3390/molecules25245860.

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The mechanism of the carbonylation of diazomethane in the presence of iron–carbonyl–phosphine catalysts has been investigated by means of DFT calculations at the M06/def-TZVP//B97D3/def2-TZVP level of theory, in combination with the SMD solvation method. The reaction rate is determined by the formation of the coordinatively unsaturated doublet-state Fe(CO)3(P) precursor followed by the diazoalkane coordination and the N2 extrusion. The free energy of activation is predicted to be 18.5 and 28.2 kcal/mol for the PF3 and PPh3 containing systems, respectively. Thus, in the presence of less basic P-donor ligands with stronger π-acceptor properties, a significant increase in the reaction rate can be expected. According to energy decomposition analysis combined with natural orbitals of chemical valence (EDA–NOCV) calculations, diazomethane in the Fe(CO)3(phosphine)(η1-CH2N2) adduct reveals a π-donor–π-acceptor type of coordination.

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8

Fernández, Israel, and Gernot Frenking. "The Diels-Alder Reaction from the EDA-NOCV Perspective: A Re-Examination of the Frontier Molecular Orbital Model." European Journal of Organic Chemistry 2019, no. 2-3 (November 2, 2018): 478–85. http://dx.doi.org/10.1002/ejoc.201800888.

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9

Holzmann, Nicole, and Gernot Frenking. "Bonding Situation in Dimeric Group 15 Complexes [(NHC)2(E2)] (E = N–Bi)." Zeitschrift für Naturforschung A 69, no. 7 (July 1, 2014): 385–95. http://dx.doi.org/10.5560/zna.2014-0033.

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Quantum chemical calculations using density functional theory at the BP86 level in conjunction with triple-zeta polarized basis sets have been carried out for the title compounds. The nature of the bonding between the diatomic fragment and the NHC ligands is investigated with an energy decomposition analysis. The chemical bonds in the [(NHCMe)2(E2)] complexes can be discussed in terms of donor-acceptor interactions which consist of two NHCMe→E2←NHCMe donor components and two weaker components of the NHCMe←E2→NHCMe π backdonation. The out-of-phase (+)=(-) contribution of the s donation is always stronger than the in-phase (+)=(+) contribution. The electronic reference state of N2 in the dinitrogen complex [(NHCMe)2(N2)] is the highly excited 11Γg state which explains the anti-periplanar arrangement of the ligands. The gauche arrangement of the ligands in the heavier homologues [(NHCMe)2(E2)] (E = P-Bi) may be discussed using either the excited 11Γg state or the X1Σg+ ground state of E2 as reference states for the donor-acceptor bonds. The EDA-NOCV calculations suggest that the latter bonding model is better suited for the complexes where E = As-Bi while the phosphorus complex is a borderline case.

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10

Devi, Kavita, Sai Manoj N. V. T. Gorantla, and Kartik Chandra Mondal. "EDA‐NOCV analysis of carbene‐borylene bonded dinitrogen complexes for deeper bonding insight: A fair comparison with a metal‐dinitrogen system." Journal of Computational Chemistry 43, no. 11 (March 15, 2022): 757–77. http://dx.doi.org/10.1002/jcc.26832.

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11

Deegan, Meaghan M., Jake A. Muldoon, Russell P. Hughes, David S. Glueck, and Arnold L. Rheingold. "Synthesis and Structure of Metal Complexes of P-Stereogenic Chiral Phosphiranes: An EDA-NOCV Analysis of the Donor–Acceptor Properties of Phosphirane Ligands." Organometallics 37, no. 9 (April 20, 2018): 1473–82. http://dx.doi.org/10.1021/acs.organomet.8b00123.

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12

Bondì, Luca, Anna L. Garden, Paul Jerabek, Federico Totti, and Sally Brooker. "Quantitative and Chemically Intuitive Evaluation of the Nature of M−L Bonds in Paramagnetic Compounds: Application of EDA‐NOCV Theory to Spin Crossover Complexes." Chemistry – A European Journal 26, no. 60 (September 24, 2020): 13677–85. http://dx.doi.org/10.1002/chem.202002146.

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13

NGUYEN, T. A. N., T. P. L. HUYNH, T. X. P. VO, T. H. TRAN, D. S. TRAN, T. H. DANG, and T. Q. DUONG. "Structures, Energies, and Bonding Analysis of Monoaurated Complexes with N-Heterocyclic Carbene and Analogues." ASEAN Journal on Science and Technology for Development 32, no. 1 (July 4, 2017): 1. http://dx.doi.org/10.29037/ajstd.8.

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In this work, we computationally investigated from quantum chemical calculations (DFT) at the BP86 level with the various basis sets def2-SVP, def2-TZVPP, and TZ2P+, chemical bonding issues of the recently described carbene-analogues gold(I) complexes AuCl-NHEMe (Au1-NHE) with E = C – Pb. The optimized structures and the metal-ligand bond dissociation energy (BDE) were calculated, and the nature of the E→Au bond was studied with charge and energy decomposition methods. The equilibrium structures of the system showed that there were major differences in the bonded orientation from the ligands NHC-NHPb to gold(I) complex between the lighter and the heavier homologues. The BDEs results showed that the metal-carbene analogues bonds were very strong bonds and the strongest bond was calculated for Au1-NHC which had the bond strength De = 79.2 kcal/mol. Bonding analysis of Au1-NHE showed that NHE ligands exhibited donor-acceptor bonds with the σ lone pair electrons of NHE donated into the vacant orbital of the acceptor fragment (AuCl). The EDA-NOCV results indicated that the ligand NHE in Au1-NHE complexes were strong σ-donors and very weak π donor and the bond order in complexes was Au1-NHC > Au1-NHSi > Au1-NHGe > Au1-NHSn > Au1-NHPb. We also realised that the gold-ligand bond was characterized by a π back-donation component from the Au to the ligand. All investigated complexes in this study were suitable targets for synthesis and gave a challenge in designing Au nano-crystals of narrow size distribution from gold(I) complexes that carried versatile N-heterocyclic carbene-analogues NHE.

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14

Gorantla, Sai Manoj N. V. T., and Kartik Chandra Mondal. "Bonding and Stability of C 6 F 4 Bridged by Bis‐Carbenes: EDA‐NOCV Analysis of (L) 2 C 6 F 4 [L = SNHC Dip , cAAC Me ]." European Journal of Inorganic Chemistry 2021, no. 10 (February 22, 2021): 960–68. http://dx.doi.org/10.1002/ejic.202001056.

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15

Francis, Maria, and Sudipta Roy. "EDA-NOCV Analysis of Donor-Base-Stabilized Elusive Monomeric Aluminum Phosphides [(L)P–Al(L′); L, L′ = cAAC^Me, NHC^Me, PMe₃]." ACS Omega 7, no. 7 (February 10, 2022): 5730–38. http://dx.doi.org/10.1021/acsomega.1c05476.

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16

Karnamkkott, Harsha S., Sai Manoj N. V. T. Gorantla, Kavita Devi, Geetika Tiwari, and Kartik Chandra Mondal. "Bonding and stability of dinitrogen-bonded donor base-stabilized Si(0)/Ge(0) species [(cAAC^Me–Si/Ge)₂(N₂)]: EDA-NOCV analysis." RSC Advances 12, no. 7 (2022): 4081–93. http://dx.doi.org/10.1039/d1ra07714g.

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Dinitrogen (N2) binding and its activation have been achieved by non-metal compounds like intermediate cAACborylene with the general formula of (cAAC)2(B-Dur)2(N2) [cAAC = cyclic alkyl(amino)carbene; Dur = aryl group, 2,3,5,6-tetramethylphenyl; B-Dur = aryl-borylene].

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17

Gorantla, Sai Manoj N. V. T., and Kartik Chandra Mondal. "EDA–NOCV Calculation for Efficient N₂ Binding to the Reduced Ni₃S₈ Complex: Estimation of Ni–N₂ Intrinsic Interaction Energies." ACS Omega 6, no. 49 (December 2, 2021): 33389–97. http://dx.doi.org/10.1021/acsomega.1c03715.

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18

Gorantla, Sai Manoj N. V. T., and Kartik Chandra Mondal. "Estimations of Fe–N₂ Intrinsic Interaction Energies of Iron–Sulfur/Nitrogen–Carbon Sites: A Deeper Bonding Insight by EDA-NOCV Analysis of a Model Complex of the Nitrogenase Cofactor." ACS Omega 6, no. 49 (December 2, 2021): 33932–42. http://dx.doi.org/10.1021/acsomega.1c05238.

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19

Gorantla, Sai Manoj N. V. T., and Kartik Chandra Mondal. "Estimations of Fe^0/−1–N₂ interaction energies of iron(0)-dicarbene and its reduced analogue by EDA-NOCV analyses: crucial steps in dinitrogen activation under mild conditions." RSC Advances 12, no. 6 (2022): 3465–75. http://dx.doi.org/10.1039/d1ra08348a.

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20

Bickelhaupt, F. Matthias, Célia Fonseca Guerra, Mariusz Paweł Mitoraj, Filip Sagan, Artur Michalak, Sudip Pan, and Gernot Frenking. "Clarifying notes on the bonding analysis adopted by the energy decomposition analysis." Physical Chemistry Chemical Physics, 2022. http://dx.doi.org/10.1039/d2cp02153f.

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21

Cui, Jingjing, Jonas Weiser, Felipe Fantuzzi, Maximilian Dietz, Yelyzaveta Yatsenko, Andreas Häfner, Samuel Nees, et al. "A rigid redox-active-ligand-supported bis(germylene) as a two-centre, six-electron donor." Chemical Communications, 2022. http://dx.doi.org/10.1039/d2cc05325j.

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A naphthyridine diimine (NDI) supported bis(germylene) NDI-Ge2 containing two dicoordinate, coplanar Ge(II) atoms has been synthesized. Computational investigations on NDI-Ge2 indicated the two Ge(II) atoms are nearly independent. The EDA-NOCV...

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22

Zhao, Lili, Sudip Pan, and Gernot Frenking. "The Nature of the Polar Covalent Bond ." Journal of Chemical Physics, June 23, 2022. http://dx.doi.org/10.1063/5.0097304.

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Quantum chemical calculations using density functional theory are reported for the diatomic molecules LiF, BeO, and BN. The nature of the interatomic interactions is analyzed with the EDA-NOCV method, and the results are critically discussed and compared with data from QTAIM, NBO and Mayer approaches. Polar bonds, like nonpolar bonds, are caused by the interference of wave functions, which lead to an accumulation of electronic charge in the bonding region. Polar bonds generally have a larger percentage of electrostatic bonding to the total attraction, but nonpolar bonds may also possess large contributions from Coulombic interaction. The term "ionic contribution" refers to VB structures and is misleading because it refers to separate fragments with negligible overlap that occur only in the solid state and in solution, not in a molecule. The EDA-NOCV method gives detailed information about the individual orbital contributions, which can nicely be identified by visual inspection of the associated deformation densities. It is very important, particularly for polar bonds to distinguish between the interatomic interactions of the final dissociation products after bond rupture and the interactions between the fragments in the eventually formed bond.

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23

Kenouche, Samir, Nassima Bachir, and Jorge Ignacio Martínez-Araya. "Explaining the High Catalytic Activity in Bis(indenyl) Methyl Zirconium Cation Using Combined EDA‐NOCV/QTAIM Approach." ChemPhysChem, September 26, 2022. http://dx.doi.org/10.1002/cphc.202200488.

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24

Gorantla, Sai Manoj N. V. T., and Kartik Mondal. "The Labile Nature of Air Stable Ni(II)/Ni(0)‐phosphine/Olefin Catalysts/Intermediates: EDA‐NOCV Analysis." Chemistry – An Asian Journal, August 4, 2022. http://dx.doi.org/10.1002/asia.202200572.

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25

Shui, Yuan, Gerui Pei, Pei Zhao, Mo Xiong, Si-Dian Li, Masahiro Ehara, and Tao Yang. "Understanding electronic structures, chemical bonding, and fluxional behavior of Lu₂@C_2n (2n = 76 - 88) by a theoretical study." Journal of Chemical Physics, October 4, 2022. http://dx.doi.org/10.1063/5.0100652.

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Endohedral metal−metal-bonding fullerenes, in which the encapsulated metals form covalent metal−metal bonds inside, are one kind of emerging endohedral fullerenes. Herein, we reported quantum-chemical studies on the electronic structures, chemical bonding, and dynamic fluxionality behavior of endohedral metal−metal-bonding fullerenes Lu2@C2n (2n = 76−88). Multiple bonding analysis approaches including molecular orbital analysis, the natural bond orbital analysis (NBO), electron localization function (ELF), the adaptive natural density partitioning (AdNDP) analysis, and quantum theory of atoms in molecules (QTAIM) unambiguously revealed one two-center-two-electron σ covalent bond between two Lu ions in fullerenes. The energy decomposition analysis with the natural orbitals for chemical valence method (EDA-NOCV) on the bonding nature between encapsulated metal dimer and the fullerene cages suggested that two covalent bonds forms between the metal dimer and fullerenes, giving rise to a covalent bonding nature between the metal dimer and fullerene cage and a formal charge model of [Lu2]2+@[C2n]2-. For Lu2@C76, the dynamic fluxionality behavior of the metal dimer Lu2 inside fullerene C76 has been revealed via locating the transition state with an the energy barrier of 5 kcal/mol. Further EDA calculations indicate that the energy barrier is controlled by a series of terms including geometric deformation energy, the electrostatic interaction, and the orbital interactions.

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26

Galembeck, Sérgio, Renato Orenha, Rafael Madeira, Letícia Peixoto, and Renato Parreira. "Through-Bond and Through-Space Interactions in [2,2]Cyclophanes." Journal of the Brazilian Chemical Society, 2021. http://dx.doi.org/10.21577/0103-5053.20210043.

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The interpretation of the distortions of the electron distribution in [2,2]cyclophanes (22-CPs) is controversial. Some studies indicate that there is an accumulation of electron density (ρ) outside the cavity of 22-CPs. The nature of through-space (ts) interaction is still under debate. The relative importance of ts and through-bond (tb) is an open question. In an attempt to clarify these points, we have investigated five 22-CPs and their corresponding toluene dimers by molecular orbitals analysis, electron density difference analysis, some topological analysis of ρ (quantum theory of atoms in molecules (QTAIM), electron localization function (ELF) and noncovalent interactions (NCI)), and energy decomposition analysis with natural orbitals for chemical valence (EDA-NOCV). ρ is concentrated inside the inter-ring region. All the analyses indicated that ts is predominant. The ts is composed by attractive dispersion and Pauli repulsion, with a small covalent contribution. Except for 1 and 6, all the compounds present inter-ring bond paths.

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27

Gorantla, Sai Manoj N. V. T., Sudip Pan, Kartik Chandra Mondal, and Gernot Frenking. "Bonding analysis of the C₂ precursor Me₃E–C₂–I(Ph)FBF₃ (E = C, Si, Ge)." Pure and Applied Chemistry, March 14, 2022. http://dx.doi.org/10.1515/pac-2021-1102.

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Abstract A series of possible precursors for generating C2 with the general formula Me3E–C2–I(Ph)FBF3 [E = C (1), Si (2), and Ge (3)] has been theoretically investigated using quantum chemical calculations. The equilibrium geometries of all species show a linear E–C2–I+ backbone. The inspection of the electronic structure of the Me3E–C2 bond by energy decomposition analysis coupled with the natural orbital for chemical valence (EDA-NOCV) method suggests a combination of electron sharing C–C σ-bond and v weak π-dative bond between Me3C and C2 fragments in the doublet state for species 1 (E = C). For species 2 (Si) and 3 (Ge), the analysis reveals σ-dative Me3E–C2 bonds (E = Si, Ge; Me3E←C2) resulting from the interaction of singly charged (Me3E)+ and (C2–IPh(BF4))− fragments in their singlet states. The C2–I bond is diagnosed as an electron sharing σ-bond in all three species, 1, 2 and 3.

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28

Gorantla, Sai Manoj N. V. T., and Kartik Chandra Mondal. "Uncovering the hidden reactivity of benzyne/aryne precursors utilized under milder condition: Bonding and stability studies by EDA‐NOCV analyses." Journal of Computational Chemistry, July 21, 2022. http://dx.doi.org/10.1002/jcc.26956.

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29

Gorantla, Sai Manoj N. V. T., Harsha S. Karnamkkott, Selvakumar Arumugam, Sangita Mondal, and Kartik Chandra Mondal. "Stability and bonding of carbon(0)‐iron− N ₂ complexes relevant to nitrogenase co‐factor: EDA‐NOCV analyses." Journal of Computational Chemistry, September 28, 2022. http://dx.doi.org/10.1002/jcc.27012.

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30

Chauhan, Akshay, Harsha S. Karnamkkott, Sai Manoj N. V. T. Gorantla, and Kartik Chandra Mondal. "Dinitrogen Binding and Activation: Bonding Analyses of Stable V(III/I)–N₂–V(III/I) Complexes by the EDA–NOCV Method from the Perspective of Vanadium Nitrogenase." ACS Omega, August 25, 2022. http://dx.doi.org/10.1021/acsomega.2c04472.

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31

Li, Zhiwei, Biao Yang, Rujing Fan, Yongxin Hu, Heyuan Zhu, Haisheng Ren, and Jianyi Ma. "The interaction of M-BZ, M($$\hbox {H}_{{2}}\hbox {O}$$)-BZ, M-2BZ and M($$\hbox {H}_{{2}}\hbox {O}$$)-2BZ ($$\hbox {M} =\hbox {Li}^{+}$$, $$\hbox {Na}^{+}$$, $$\hbox {K}^{+}$$, $$\hbox {Mg}^{2+}$$, $$\hbox {Ca}^{2+}$$): EDA and ETS-NOCV approaches." European Physical Journal D 75, no. 1 (January 2021). http://dx.doi.org/10.1140/epjd/s10053-020-00008-0.

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