Does single-electron chalcogen bond exist? Some theoretical insights
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2613-5 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2613-5 | ||
| 245 | 0 | 0 | |a Does single-electron chalcogen bond exist? Some theoretical insights |h [Elektronische Daten] |c [Mehdi Esrafili, Fariba Mohammadian-Sabet] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Ab initio |2 nationallicence | |
| 690 | 7 | |a Chalcogen bond |2 nationallicence | |
| 690 | 7 | |a Interaction energy |2 nationallicence | |
| 690 | 7 | |a σ-hole |2 nationallicence | |
| 700 | 1 | |a Esrafili |D Mehdi |u Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran |4 aut | |
| 700 | 1 | |a Mohammadian-Sabet |D Fariba |u Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/3(2015-03-01), 1-9 |x 1610-2940 |q 21:3<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2613-5 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2613-5 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Esrafili |D Mehdi |u Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Mohammadian-Sabet |D Fariba |u Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/3(2015-03-01), 1-9 |x 1610-2940 |q 21:3<1 |1 2015 |2 21 |o 894 | ||