Interplay between hydrogen bond and single-electron tetrel bond: H3C⋯COX2⋯HY and H3C⋯CSX2⋯HY (X = F, Cl; Y = CN, NC) complexes as a working model
作者： Zahra Rezaei , Mohammad Solimannejad , Mehdi D. Esrafili
DOI: 10.1016/J.COMPTC.2015.10.015
关键词:
摘要: Abstract UMP2 calculations with aug-cc-pVTZ basis set were performed to analyze intermolecular interactions in a series of ring-shaped molecular complexes formed by CH3, CO(S)X2 (X = F, Cl) and HCN(NC) which are connected via two hydrogen bonds single-electron tetrel bond interactions. Molecular geometries interaction energies triads investigated at the UMP2/aug-cc-pVTZ computational level. Particular attention is paid many-body energies. The impacts on each complex systematically investigated. electronic properties analyzed using parameters derived from atoms molecules (AIM) methodology.
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