Quantum-chemical investigation of the phosphine ligand effects on the structure and electronic properties of a rhenabenzyne complex

This study examined the effects of phosphine ligand on the structure and electronic properties of (C5H4)Re(PX3)(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 (theta), 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.