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• W4319754771 abstract "Compounds that comprehend less valence electrons are designated as electron deficient and atoms involved in such compounds occasionally form three-center-two-electron (3c-2e-) bonds to engross all of their available valence orbitals in bonding. Hence, in this study, calculations using M06-2X, MP2, and CCSD(T) method with the inclusion of def2-TZVP basis sets are exploited to reconnoiter the authentic bonding portrayal in diborane (DB) and its derivatives. Molecular electrostatic potential (MEP) analysis on the basis of vSmax and vSmin values indicates that there is a charge transfer between a π-hole that encompasses one monomer and the most negative region of another monomer that results in the formation of bridge bonds between two monomers. QTAIM investigation directed towards the charge depletion at bridging fragment in all the complexes and disclosed the polar covalent nature of bridge hydrogen bond. Additionally, ETS-NOCV examination suggests that charge flow from bridge to boron atom of all the complexes. Additionally, the bonding found to be more through orbital interactions compared to electrostatic interactions." @default.
• W4319754771 created "2023-02-11" @default.
• W4319754771 creator A5022720937 @default.
• W4319754771 creator A5054006265 @default.
• W4319754771 date "2023-04-01" @default.
• W4319754771 modified "2023-09-27" @default.
• W4319754771 title "The disposition of bridge hydrogen bond in the homopolar-diborane and its derivatives" @default.
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• W4319754771 doi "https://doi.org/10.1016/j.comptc.2023.114071" @default.
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