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Bibliografías temáticas / EDA-NOCV

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Artículos de revistas

Literatura académica sobre el tema "EDA-NOCV"

Autor: Grafiati

Publicado: 10 de marzo de 2023

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Artículos de revistas sobre el tema "EDA-NOCV"

1

Caramori, Giovanni F., Ina Østrøm, Alexandre O. Ortolan, et al. "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, et al. "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)<sub>n</sub> (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)<sub>3</sub>CHR} ← 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 (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. T

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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 (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

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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 (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 (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 alway

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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 (2022): 757–77. http://dx.doi.org/10.1002/jcc.26832.

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