caa a22 4500 605513686 CHVBK 20210128100701.0 cr unu---uuuuu 210128e20151101xx s 000 0 eng 10.1007/s00894-015-2850-7 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2850-7 Tuning of chalcogen bonds by cation-π interactions: cooperative and diminutive effects [Elektronische Daten] [Mehdi Esrafili, Nasibeh Saeidi, Mohammad Solimannejad] The tunability of Y···N chalcogen bond via formation of a cation-π interaction in ternary complexes M+-PhYH-NH3, M+-PhYH-NCH, and M+-PhCCCN-YHF (M = Li, Na; Y = Se, Te) is investigated at MP2/aug-cc-pVDZ computational level. Our results indicate that the strength of Y···N and cation-π interactions in the ternary complexes depends on the role of the aromatic molecule. That is, a cooperative effect is evident if aromatic molecule acts as the Lewis acid and Lewis base, simultaneously, while a diminutive effect is observed when the aromatic molecule acts only as the Lewis base in both Y···N and cation-π interactions. For a given aromatic system, the shortening or lengthening of Y···N distances is more important for Li+ complexes than Na+ counterparts. The mechanism of cooperative/diminutive effects in the ternary complexes is studied by molecular electrostatic potential (MEP) and topological analysis of the electron density. Springer-Verlag Berlin Heidelberg, 2015 AIM nationallicence Cation-π nationallicence Chalcogen bond nationallicence ELF nationallicence MEP nationallicence Tunability nationallicence Esrafili Mehdi Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, 5513864596, Maragheh, Iran aut Saeidi Nasibeh Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, 5513864596, Maragheh, Iran aut Solimannejad Mohammad Department of Chemistry, Faculty of Sciences, Arak University, 38156-8-8349, Arak, Iran aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/11(2015-11-01), 1-8 1610-2940 21:11<1 2015 21 894 https://doi.org/10.1007/s00894-015-2850-7 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/s00894-015-2850-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Esrafili Mehdi Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, 5513864596, Maragheh, Iran aut NATIONALLICENCE 700 1- Saeidi Nasibeh Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, 5513864596, Maragheh, Iran aut NATIONALLICENCE 700 1- Solimannejad Mohammad Department of Chemistry, Faculty of Sciences, Arak University, 38156-8-8349, Arak, Iran aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/11(2015-11-01), 1-8 1610-2940 21:11<1 2015 21 894