In this work, using the MPW1PW91 method, the substituent effect on the stability and on the 14N 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 (ΔG‡ and ΔH‡) 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.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.