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Quantum‐chemical investigation of the phosphine ligand effects on the structure and electronic properties of a rhenabenzyne complex
Author(s) -
Parsa Parisa,
Ghiasi Reza,
Marjani Azam
Publication year - 2021
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.202000288
Subject(s) - chemistry , natural bond orbital , electronic structure , aromaticity , delocalized electron , phosphine , computational chemistry , dipole , ligand (biochemistry) , ionization energy , density functional theory , bond length , chemical physics , ionization , crystallography , molecule , organic chemistry , crystal structure , biochemistry , receptor , catalysis , ion
This study examined the effects of phosphine ligand on the structure and electronic properties of (C 5 H 4 )Re(PX 3 ) 3 Cl rhenabenzyne complexes (X = H, F, Cl, Me) using the hybrid density functional MPW1PW91. Variations in the structure, dipole moment, electronic spatial extent (ESE), and aromaticity of the title complex were studied. In addition, adiabatic and vertical ionization potential and electron affinity values of these complexes were calculated. Correlations between the calculated parameters and Tolman cone angles ( θ ), Tolman's Electronic Parameter (TEP), as well as the Crabtree's DFT Electronic Parameter (CEP) of the phosphine ligands were illustrated. The para‐delocalization index (PDI) was used to investigate aromaticity in these systems. Natural bond orbital analysis (NBO) was employed for a comprehensive insight into the nature of the bonds in these complexes.