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	محمد سلیمان نژاد (نفر دوم)، م د اسرافیلی (نفر سوم)، زهرا رضایی (نفر اول)