Abstract
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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
