Substituent Effect on the Stability and 14 N NQR Parameters of Linkage Isomers of Nitriles in a Rhodium Half‐Sandwich Metallacycle: A Theoretical Study

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...

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Bibliographic Details
Published in:Journal of the Chinese Chemical Society (Taipei) 2018-04, Vol.65 (4), p.416-423
Main Authors: Rezaeyani, Fatemeh, Ghiasi, Reza, Fazaeli, Reza, Yousefi, Mohammad
Format: Article
Language:English
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Summary: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.
ISSN:0009-4536
2192-6549
DOI:10.1002/jccs.201700355