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The Analysis of Electronic Structures, NBO , EDA, and QTAIM of trans ‐( H 3 P ) 2 (η 2 ‐ BH 4 )W(≡C‐ para ‐ C 6 H 4 X )( CO ) Complexes
Author(s) -
Shamami Mostafa Khademi,
Ghiasi Reza,
Asli Maryam Daghighi
Publication year - 2017
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.201600855
Subject(s) - natural bond orbital , chemistry , atoms in molecules , ligand (biochemistry) , crystallography , atomic orbital , molecule , electronic structure , metal , stereochemistry , quantum chemical , computational chemistry , electron , organic chemistry , physics , biochemistry , receptor , quantum mechanics
In the present research, the impact of substitution on the dipole moment, electronic structure, and frontier orbital energy in trans ‐( H 3 P ) 2 (η 2 ‐ BH 4 )W(≡C‐ para ‐ C 6 H 4 X )( CO ) complexes (X = H, F, SiH 3 , CN , NO 2 , SiMe 3 , CMe 3 , NH 2 , NMe 2 ) was studied with mpw1pw91 quantum chemical computations. The nature of the chemical bond between the trans ‐[Cl(η 2 ‐ BH 4 )( H 3 P ) 2 W ] − and [C‐ para ‐ C 6 H 4 X ] + 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.