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

UMP2 calculations with aug-cc-pVDZ basis set were performed to analyze intermolecular interactions in aseries of ring-shaped molecular complexes formed by CH3, CO(S)X2 (X = F, Cl) and HCN(NC) which are connectedvia two hydrogen bonds and a single-electron tetrel bond interactions. Molecular geometries and interaction energies ofdyads and triads are investigated at the UMP2/aug-cc-pVDZ computational level. Particular attention is paid to manybodyinteraction energies. The impacts of the hydrogen bonds on the single-electron tetrel bond in each complex aresystematically investigated. The electronic properties of the complexes are analyzed using parameters derived from theatoms in molecules (AIM) methodology.

کلیدواژه ها:

cooperativity ، hydrogen bonding ، Tetrel bonding ، MP2