Premium
Substituent Effect on the Stability and 14 N NQR Parameters of Linkage Isomers of Nitriles in a Rhodium Half‐Sandwich Metallacycle: A Theoretical Study
Author(s) -
Rezaeyani Fatemeh,
Ghiasi Reza,
Fazaeli Reza,
Yousefi Mohammad
Publication year - 2018
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.201700355
Subject(s) - chemistry , substituent , rhodium , isomerization , quadrupole , coupling constant , crystallography , computational chemistry , analytical chemistry (journal) , stereochemistry , atomic physics , organic chemistry , physics , particle physics , catalysis
In this work, using the MPW1PW91 method, the substituent effect on the stability and on the 14 N NQR parameters of linkage isomers of nitriles in a rhodium half‐sandwich metallacycle is illustrated. After determination of the corresponding isomerization transition state (TS), the substituent effect on the barrier energy and on the activation thermodynamic parameters (Δ G ‡ and Δ H ‡ ) of isomerization is explored. The electric field gradient tensor, nuclear quadrupole coupling constant, asymmetry parameter, and nuclear quadrupole resonance frequencies of the studied isomers are calculated. Also, linear correlations between these parameters and Hammett constant of the substituent are explored.