caa a22 4500 605512019 CHVBK 20210128100653.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s00894-015-2613-5 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2613-5 Does single-electron chalcogen bond exist? Some theoretical insights [Elektronische Daten] [Mehdi Esrafili, Fariba Mohammadian-Sabet] 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 -1.7kcal mol-1 for BrHS···CH3 to -6.0kcal 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. Springer-Verlag Berlin Heidelberg, 2015 Ab initio nationallicence Chalcogen bond nationallicence Interaction energy nationallicence σ-hole nationallicence Esrafili Mehdi Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran aut Mohammadian-Sabet Fariba Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/3(2015-03-01), 1-9 1610-2940 21:3<1 2015 21 894 https://doi.org/10.1007/s00894-015-2613-5 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2613-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Esrafili Mehdi Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran aut NATIONALLICENCE 700 1- Mohammadian-Sabet Fariba Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/3(2015-03-01), 1-9 1610-2940 21:3<1 2015 21 894