caa a22 4500 605511853 CHVBK 20210128100653.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s00894-015-2614-4 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2614-4 Exploring σ-hole bonding in XH3Si···HMY (X=H, F, CN; M=Be, Mg; Y=H, F, CH3) complexes: a "tetrel-hydride” interaction [Elektronische Daten] [Mehdi Esrafili, Fariba Mohammadian-Sabet] In this work, a σ-hole interaction is predicted theoretically in XH3Si···HMY complexes, where X=H, F, CN; M=Be, Mg and Y=H, F, CH3. The properties of this interaction, termed "tetrel-hydride” interaction, are investigated in terms of geometric, interaction energies, and electronic features of the complexes. The geometry of these complexes is obtained using the second-order Møller-Plesset perturbation theory (MP2) with aug-cc-pVTZ basis set. For each XH3Si···HMY complex, a tetrel-hydride bond is formed between the negatively charged H atom of HMY molecule and the positively charged Si atom of XH3Si molecule. The CCSD(T)/aug-cc-pVTZ interaction energies of this type of σ-hole bonding range from −0.6 to −3.8kcal mol-1. The stability of XH3Si···HMY complexes is attributed mainly to electrostatic and correlation effects. The nature of tetrel-hydride interaction is analyzed with atoms in molecules (AIM) and natural bond orbital (NBO) theories. Springer-Verlag Berlin Heidelberg, 2015 Ab initio nationallicence Electrostatic potential nationallicence NBO nationallicence σ-hole nationallicence Tetrel-hydride interaction 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), 1-8 1610-2940 21:3<1 2015 21 894 https://doi.org/10.1007/s00894-015-2614-4 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/s00894-015-2614-4 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), 1-8 1610-2940 21:3<1 2015 21 894