The Analysis of Electronic Structures,NBO, EDA,and QTAIM of trans‐(H3P)2(η2‐BH4 )W(≡C‐para‐C6H4X)(CO) Complexes

In the present research, the impact of substitution on the dipole moment, electronic structure, and frontier orbital energy in trans ‐(H₃P )₂(η²‐BH₄ )W(≡C‐para ‐C₆H₄X )(CO ) complexes (X = H, F, SiH₃ , CN , NO₂ , SiMe₃ , CMe₃ , NH₂ , NMe₂ ) was studied with mpw1pw91 quantum chemical computations. The nature of the chemical bond between the trans‐Cl(η²‐BH₄ )(H₃P ) ₂W ]^? and C‐para ‐C₆H₄X ]⁺ fragments was demonstrated through energy decomposition analysis (EDA ). The percentage composition in terms of the specified groups of frontier orbitals was examined for these complexes to investigate the feature in metal–ligand bonds. Quantum theory of atoms in molecules (QTAIM ) and natural bond orbital (NBO ) analysis were applied to elucidate these complexes’ metal–ligand bonds.