Molecular-orbital and structural descriptors in theoretical investigation of electroreduction of nitrodiazoles

Molecular-orbital and structural descriptors in theoretical investigation of electroreduction of nitrodiazoles

It is shown how a simple theoretical approach can be used for the investigation of electro-organic reactions.Mononitroimidazoles and mononitropyrazoles were studied by the semiempirical MNDO-PM3 molecular orbital method. The electrochemical reduction potentials of diazoles have been correlated with...

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Bibliographic Details
Main Authors:	Kolarić Branko, Juranić Ivan O., Dumanović Dragica
Format:	Article
Language:	English
Published:	Serbian Chemical Society 2005-01-01
Series:	Journal of the Serbian Chemical Society
Subjects:	reduction potentials pm3-mndo lfer nitrodiazoles structural descriptors
Online Access:	http://www.doiserbia.nb.rs/img/doi/0352-5139/2005/0352-51390507957K.pdf

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