Theoretical study on the noncovalent interactions involving triplet diphenylcarbene

The properties of some types noncovalent interactions formed by triplet diphenylcarbene (DPC3) have been investigated means density functional theory (DFT) calculations and quantum atoms in molecule (QTAIM) studies. DPC3···LA (LA = AlF3, SiF4, PF5, SF2, ClF) complexes analyzed from their equilibrium geometries, binding energies, electron density. triel bond the DPC3···AlF3 complex exhibits a partially covalent nature, with energy − 65.7 kJ/mol. tetrel bond, pnicogen chalcogen halogen show character weak closed-shell interaction. Polarization plays an important role formation studied complexes. strength intermolecular interaction decreases order LA AlF3 > ClF SF2 SiF4 PF5. spin transfers radical DPC3 to but for DPC3···AlF3/SiF4/PF5 complexes, transfer is minimal.