Theoretical calculation of the exchange coupling constant in some polymeric nickel(II) complexes using range-separated functionals

Makhyoun, M. A.; Massoud, Raghdaa A.

doi:10.5155/eurjchem.9.4.382-385.1781

Cited by 1 publication

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References 24 publications

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“…The full geometry optimization procedure for all model structures has been performed at the ωB97X-D3/6-31++G(d,p) level of theory [46,47]. Note that ωB97X-D3 functional provides accurate results for QTAIM analysis, charge density distribution, and conceptual DFT descriptors in a satisfactory level [48][49][50], and we already successfully applied this DFT functional in similar theoretical studies of different boron clusters chemical systems [33][34][35]. Tight SCF (self-consistent field) convergence has been employed during the calculations.…”

Section: Computational Detailsmentioning

confidence: 99%

Theoretical Study of closo-Borate Anions [BnHn]2− (n = 5–12): Bonding, Atomic Charges, and Reactivity Analysis

et al. 2021

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This study has focused on the structure, bonding, and reactivity analysis of closo-borate anions [BnHn]2− (n = 5–12). Several descriptors of B–H interactions have been calculated. It has been found that the values of electron density and total energy at bond critical point are the most useful descriptors for investigation of B–H interactions. Using results from the descriptor analysis, one may conclude that orbital interactions in [BnHn]2− increase with increasing the boron cluster size. Several approaches to estimate atomic charges have been applied. Boron atoms in apical positions have more negative values of atomic charges as compared with atoms from equatorial positions. The mean values of boron and hydrogen atomic charges tend to be more positive with the increasing of boron cluster size. Global and local reactivity descriptors using conceptual density functional theory (DFT) theory have been calculated. Based on this theory, the closo-borate anions [BnHn]2− (n = 5–9) can be considered strong and moderate electrophiles, while the closo-borate anions [BnHn]2− (n = 10–12) can be considered marginal electrophiles. Fukui functions for electrophilic attack have been calculated. Fukui functions correlate well with atomic charges of the closo-borate anions. Boron atoms in apical positions have the most positive values of Fukui functions.

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