Dispersion interactions between neighboring Bi atoms in (BiH3)2and Te(BiR2)2
| Autor: | Rebekka Haack, Georg Jansen, Stephan Schulz |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Physics
Electronic correlation 010405 organic chemistry General Chemistry Crystal structure 010402 general chemistry 01 natural sciences Molecular physics 0104 chemical sciences Computational Mathematics Molecular geometry Physics::Atomic and Molecular Clusters Molecule Density functional theory Anisotropy Conformational isomerism Spin-½ |
| Zdroj: | Journal of Computational Chemistry. 39:1413-1423 |
| ISSN: | 0192-8651 |
| DOI: | 10.1002/jcc.25209 |
| Popis: | Triggered by the observation of a short Bi⋯Bi distance and a BiTeBi bond angle of only 86.6° in the crystal structure of bis(diethylbismuthanyl)tellurane quantum chemical computations on interactions between neighboring Bi atoms in Te(BiR2 )2 molecules (R = H, Me, Et) and in (BiH3 )2 were undertaken. Bi⋯Bi distances atoms were found to significantly shorten upon inclusion of the d shells of the heavy metal atoms into the electron correlation treatment, and it was confirmed that interaction energies from spin component-scaled second-order Moller-Plesset theory (SCS-MP2) agree well with coupled-cluster singles and doubles theory including perturbative triples (CCSD(T)). Density functional theory-based symmetry-adapted perturbation theory (DFT-SAPT) was used to study the anisotropy of the interplay of dispersion attraction and steric repulsion between the Bi atoms. Finally, geometries and relative stabilities of syn-syn and syn-anti conformers of Te(BiR2 )2 (R = H, Me, Et) and interconversion barriers between them were computed. © 2018 Wiley Periodicals, Inc. |
| Databáze: | OpenAIRE |
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