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Assessment of substituent effects on the parameters of 35 Cl nuclear quadrupole resonance in para ‐substituted benzene‐sulphenyl chloride via quantum chemical calculations
Author(s) -
Nasrolahi Morteza,
Ghiasi Reza,
Shafiee Fatemeh
Publication year - 2019
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.201900053
Subject(s) - chemistry , natural bond orbital , substituent , electric field gradient , nuclear quadrupole resonance , coupling constant , quadrupole , benzene , computational chemistry , resonance (particle physics) , molecular orbital , atomic orbital , molecule , density functional theory , atomic physics , nuclear magnetic resonance , stereochemistry , organic chemistry , electron , quantum mechanics , physics
In this research, substituent effects on the parameters of 35 Cl nuclear quadrupole resonance (NQR) in para ‐substituted benzene‐sulphenyl chloride were studied at M062X/6‐311G(d,p) theory level. The 35 Cl NQR parameters of the quadrupole coupling constant (QCC) and electric‐field gradient (EFG) tensor, as well as an asymmetric parameter, were shown to be correlated with Hammett constant following their calculations. The frontier orbital energy levels, HOMO‐LUMO gaps, hardness, electrophilicity, and chemical potential values of these molecules were calculated as well. natural bond orbital (NBO) analysis was applied for calculating natural populations at chlorine atoms.