Nature and Strength of M-H···S and M-H···Se (M = Mn, Fe, & Co) Hydrogen Bond

The Journal of Physical Chemistry. a
Dipak Kumar SahooHimansu S Biswal

Abstract

The significance of dispersion contribution in the formation of strong hydrogen bonds (H-bonds) can no more be ignored. It was illustrated that less electronegative and electropositive H-bond acceptors such as S, Se, and Te are also capable of forming strong N-H···Y H-bonds, mostly due to the high polarizabilities of H-bond acceptor atoms. Herein, for the first time, we report the evidence of formation of nonconventional M-H···Y H-bonds between metal hydrides (M-H, M = Mn, Fe, Co) and chalcogen H-bond acceptors (Y = O, S, or Se). The nature and the strength of unusual M-H···Y H-bonds were revealed by several quantum chemical calculations and H-bond descriptors. The structural parameters, electron density topology, donor-acceptor natural bond orbital (NBO) interaction energies, and spectroscopic observables such as M-H stretching frequencies and 1H chemical shifts are well-correlated to manifest the existence and strength of M-H···Y H-bonding. The M-H···Y H-bonds are dispersive in nature, and the computed H-bond energies are found to be in the range from ∼5 to 30 kJ/mol, which can be compared to those of the conventional H-bonds such as O-H···O, N-H···O, and N-H···O═C H-bonds, etc.

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Citations

Apr 16, 2020·Physical Chemistry Chemical Physics : PCCP·Juhi DuttaHimansu S Biswal
Jun 9, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Subhrakant JenaHimansu S Biswal
Dec 11, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Sergey A AnufrievIgor B Sivaev
Oct 7, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Dipak Kumar SahooHimansu S Biswal
Jun 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Milind M Deshmukh, Shridhar R Gadre
Aug 3, 2021·ACS Omega·Shubhranshu Shekhar ChoudhuryHimansu S Biswal

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