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Quantum‐chemical calculations on the slippage of cyclopentadienyl and indenyl ligands in the (η 3 ‐dienyl) Ir(PX 3 ) 3 ; (X = H, F, Cl, Me ) complexes
Author(s) -
Ghiasi Reza,
Sofiyani Maryam Vasfi,
Emami Rashin
Publication year - 2021
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.202000507
Subject(s) - chemistry , cyclopentadienyl complex , slippage , decomposition , phosphine , density functional theory , electronic structure , quantum chemical , computational chemistry , charge (physics) , molecule , organic chemistry , quantum mechanics , physics , structural engineering , engineering , catalysis
The structure, electronic properties, and the slippage of cyclopentadienyl (Cp) and indenyl (In) ligands in the (η 3 ‐dienyl)Ir(PX 3 ) 3 ; (X = H, F, Cl, Me) complexes were illustrated using the hybrid density functional MPW1PW91 theory. The characteristics of chemical bond among the [Ir(PX 3 ) 3 ] + and mono‐anionic dienyl ligands (Cp and In) fragments was surveyed by the energy decomposition analysis (EDA). Charge decomposition analysis (CDA) and extended charge decomposition analysis (ECDA) were utilized to investigate the electron transfer among the fragments in the studying complexes. The correlations among the computed parameters and Tolman cone angles ( θ ), Tolman's Electronic Parameter (TEP), as well as the Crabtree's DFT Electronic Parameter (CEP) of the phosphine ligands were explained.