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Quantum Mechanical Study of Substituent Dependence on the Structure, Spectroscopic ( 13 C, 1 H NMR and UV), NBO, Hyperpolarizability and HOMOLUMO Analysis of Ru(NHC) 2 Cl 2 (CH‐ p ‐C 6 H 4 X) Complexes
Author(s) -
Ghiasi Reza,
Abdolmohammadi Shahrzad,
Moslemizadeh Sara
Publication year - 2015
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.201500249
Subject(s) - natural bond orbital , chemistry , hyperpolarizability , substituent , crystallography , density functional theory , homo/lumo , chemical shift , carbon 13 nmr , molecular orbital , computational chemistry , carbene , mulliken population analysis , molecular geometry , stereochemistry , molecule , organic chemistry , polarizability , catalysis
In this work, we have explored the structural, electronic properties, 13 C and 1 H NMR parameters and first hyperpolarizability of Ru(NHC) 2 Cl 2 (CH‐ p ‐C 6 H 4 X) complexes (XH, F, Cl, Me, NH 2 , OH, CN, NO 2 , CHO, COOH) by mpw1pw91 quantum method. The X‐substituent effect on structural parameters, frontier orbital energies, spectroscopic ( 1 H and 13 C NMR, UV) of complex was carried out. The results indicate that the substituent has played a significant role on the structures and properties of complex. 1 H and 13 C NMR chemical shifts were calculated by using the gauge‐invariant atomic orbital (GIAO) method. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (OPDOS) diagrams analysis were exhibited. In analyzing the bonding characteristics of this structure, Ru‐C carbene and Ru‐C NHC bonds were identified and characterized in details by Natural bond orbital (NBO) analysis.