Exploring σ-hole bonding in XH3Si···HMY (X=H, F, CN; M=Be, Mg; Y=H, F, CH3) complexes: a "tetrel-hydride” interaction
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2614-4 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2614-4 | ||
| 245 | 0 | 0 | |a Exploring σ-hole bonding in XH3Si···HMY (X=H, F, CN; M=Be, Mg; Y=H, F, CH3) complexes: a "tetrel-hydride” interaction |h [Elektronische Daten] |c [Mehdi Esrafili, Fariba Mohammadian-Sabet] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Ab initio |2 nationallicence | |
| 690 | 7 | |a Electrostatic potential |2 nationallicence | |
| 690 | 7 | |a NBO |2 nationallicence | |
| 690 | 7 | |a σ-hole |2 nationallicence | |
| 690 | 7 | |a Tetrel-hydride interaction |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), 1-8 |x 1610-2940 |q 21:3<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2614-4 |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/s00894-015-2614-4 |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), 1-8 |x 1610-2940 |q 21:3<1 |1 2015 |2 21 |o 894 | ||