LAUSR

In this investigation, we describe substituent effect on the dipole moment, ionization potential, electron affinity, structure, frontier orbitals energy, in the trans-Cl(OC)(H3P)3W(≡C-para-C6H4X) (X = H, F, SiH3, CN, NO2, SiMe3, CMe3, NH2, NMe2) complexes using MPW1PW91 quantum chemical calculations. The nature of chemical bond between the [Cl(OC)(H3P)3W]− and [C-para-C6H4X]+ fragments was illustrated with energy decomposition analysis (EDA). Percentage composition in terms of the defined groups of frontier orbitals for these complexes was inspected to investigate the character in metal–ligand bonds. Quantum theory of atoms in molecules (QTAIM) was used for illustration of metal–ligand bonds in these complexes.