مشخصات پژوهش

عنوان	Interplay between hydrogen bond and single-electron tetrel bond: H3C...COX2...HY and H3C...CSX2...HY (X = F, Cl; Y = CN, NC) complexes
نوع پژوهش	مقاله چاپ‌شده
کلیدواژه‌ها	Cooperativity Hydrogen bonding Tetrel bond MP2
چکیده	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 and a single-electron tetrel bond interactions. Molecular geometries and interaction energies of triads are investigated at the UMP2/aug-cc-pVTZ 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
پژوهشگران	م د اسرافیلی (نفر سوم)، محمد سلیمان نژاد (نفر دوم)، زهرا رضایی (نفر اول)