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
کد مقاله : 1323-PHYSCHEM20
زهرا رضایی *1، مهدی اسرافیلی دیزجی2، محمد سلیمان نژاد3
1دانشجوی دانشگاه اراک
2عضو هیات علمی
3عضو هیئت علمی
چکیده مقاله:
UMP2 calculations with aug-cc-pVDZ 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 and a single-electron tetrel bond interactions. Molecular geometries and interaction energies of dyads and triads are investigated at the UMP2/aug-cc-pVDZ computational level. Particular attention is paid to many-body interaction energies. The impacts of the hydrogen bonds on the single-electron tetrel bond in each complex are systematically investigated. The electronic properties of the complexes are analyzed using parameters derived from the atoms in molecules (AIM) methodology.
کلیدواژه ها:
cooperativity; hydrogen bonding; Tetrel bonding; MP2
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