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Substituent Effect on the Electronic Properties and Nature of the W≡C Bond in trans ‐Cl(OC)(H 3 P) 3 W(≡C‐ para ‐C 6 H 4 X) (X = H, F, SiH 3 , CN, NO 2 , SiMe 3 , CMe 3 , NH 2 , NMe 2 ) Complexes: A Computational Quantum Chemistry Study
Author(s) -
Ghiasi Reza,
Zamani Ali
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.201700172
Subject(s) - chemistry , substituent , atomic orbital , ligand (biochemistry) , crystallography , ionization energy , quantum chemical , molecule , metal , bond energy , atoms in molecules , bond length , stereochemistry , computational chemistry , ionization , electron , ion , crystal structure , organic chemistry , biochemistry , physics , receptor , quantum mechanics
In this investigation, we describe substituent effect on the dipole moment, ionization potential, electron affinity, structure, frontier orbitals energy, in the trans ‐Cl(OC)(H 3 P) 3 W(≡C‐ para ‐C 6 H 4 X) (X = H, F, SiH 3 , CN, NO 2 , SiMe 3 , CMe 3 , NH 2 , NMe 2 ) complexes using MPW1PW91 quantum chemical calculations. The nature of chemical bond between the [Cl(OC)(H 3 P) 3 W] − and [C‐ para ‐C 6 H 4 X] + 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.