Kinetic Study of Reactions between Nitrile Oxides with Simple Cycloalkynes with DFT Method

Kinetic Study of Reactions between Nitrile Oxides with Simple Cycloalkynes with DFT Method

In this study, reactions of the simple cycloalkynes with substituted Nitrile Oxides, by DFT method will be discussed. The investigation of the structural properties, theoretical thermodynamic and kinetic data, i.e., the activation free energies(DG*), the free energies changes of reaction(DrG) and ra...

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Bibliographic Details
Main Author:	Elahe Rajaeian
Format:	Article
Language:	English
Published:	Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR 2019-10-01
Series:	Iranian Journal of Chemistry & Chemical Engineering
Subjects:	substituted nitrile oxide homo-lumo gap dft-b3lyp molecular orbital calculations cycloalkyne
Online Access:	http://www.ijcce.ac.ir/article_32093_658c7482414071d82e4c1b0d97a8f690.pdf

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