Experimental and theoretical investigation of topological and energy characteristics of electron density in crystals of SbVo-amidophenolate complexes

详细

Experimental and theoretical investigations of electron density in the complexes [4,6-ditert-butyl-N-(2,6-diisopropylphenyl)-1,2-amidophenolato]tricyclohexylantimony(V) (1) and [4,6-di-tert-butyl-N-(2,6-dimethylphenyl)-1,2-amidophenolato]tri-4-fluorophenylantimony(V) (2) were performed based on high-resolution X-ray diffraction data and density functional theory calculations (B3LYP/DGDZVP). The nature of chemical bonding, the energy of intraand intermolecular interactions in the crystals, and the atomic charge distribution were studied.