Does single-electron chalcogen bond exist? Some theoretical insights

Journal of Molecular Modeling
Mehdi D Esrafili, Fariba Mohammadian-Sabet

Abstract

Ab initio calculations have been carried out to investigate the σ-hole interaction in XHY···CH3 and XHY···CH2CH3 complexes, where X = F, Cl, Br and Y = S, Se. This interaction, termed "single-electron chalcogen bond interaction" was analyzed in terms of geometric, interaction energies and electronic features of the complexes. This interaction is a weak one, with an interaction energy that varies from a minimum of -1.7 kcal mol(-1) for BrHS···CH3 to -6.0 kcal mol(-1) for FHSe···CH2CH3 at the CCSD(T)/aug-cc-pVTZ level of theory. Energy decomposition analysis indicated that the dominant attraction energy originates in the electrostatic term which is larger for the Se complexes than for the S counterparts. However, the attractive polarization and dispersion components also make an important contribution to the interaction energy for the single-electron chalcogen bond interactions.

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Citations

Aug 30, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Gabriel J BuralliIbon Alkorta
Jul 29, 2018·Journal of Molecular Modeling·Mahmoud A A IbrahimMohamed E A Safy
Nov 5, 2015·Journal of Molecular Modeling·Mehdi D EsrafiliMohammad Solimannejad
Oct 18, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Mehdi D Esrafili, Parisasadat Mousavian
Aug 8, 2017·The Journal of Physical Chemistry. a·Vytor OliveiraElfi Kraka

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