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- W2874249980 abstract "The nature of dihydrogen bonding (DHB) in VI, VII, and VIII group octahedral metal hydride complexes with $$hbox {H}_{2}hbox {O}$$ has been studied systematically using quantum theory of atoms-in-molecule (QTAIM) analysis. A dihydrogen bond (H $$cdots $$ H) between hydride ligand and hydrogen of $$hbox {H}_{2}hbox {O}$$ is revealed in QTAIM analysis with the identification of a bond critical point (bcp). The DHB is due to the donation of electron density from the hydride ligand to the hydrogen of $$hbox {H}_{2}hbox {O}$$ . A strong linear correlation is observed between intermolecular H $$cdots $$ H distance ( $$hbox {d}_{mathrm{HH}})$$ and electron density ( $$uprho $$ ) at the bcp. Structural parameters suggested the highly directional nature of DHB. Weak secondary interactions between oxygen of water and other ligands contribute significantly to the binding energy ( $$hbox {E}_{mathrm{int}}$$ ) of DHB complex (2.5 to 13.2 kcal/mol). Analysis of QTAIM parameters such as kinetic- ( $$G_{mathrm{c}}$$ ), potential- ( $$V_{mathrm{c}}$$ ) and total electron energy density ( $$H_{mathrm{c}}$$ ) revealed the partially covalent character of DHB in majority of the complexes while a few of them showed closed shell character typical of purely non-covalent interactions. SYNOPSIS The nature of dihydrogen bonding in octahedral metal hydride complexes with $$hbox {H}_{2}hbox {O}$$ has been characterized using QTAIM analysis." @default.
- W2874249980 created "2018-07-19" @default.
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- W2874249980 date "2018-07-01" @default.
- W2874249980 modified "2023-10-14" @default.
- W2874249980 title "Intermolecular dihydrogen bonding in VI, VII, and VIII group octahedral metal hydride complexes with water" @default.
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- W2874249980 doi "https://doi.org/10.1007/s12039-018-1498-0" @default.
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