Quantum chemical simulation of 1,3-dipolar cycloaddition of nitrones to alkenes and their (η6-arene)(tricarbonyl)-chromium complexes

Charge distribution and frontier orbital energies of styrene, C,N -diphenylnitrone, and their (arene)-(tricarbonyl)chromium complexes were calculated by quantum chemical methods. The difference in the HOMO and LUMO energies of the chromium complexes was found to be smaller than in the free ligands,...

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Bibliographic Details
Published in:Russian journal of organic chemistry 2014-07, Vol.50 (7), p.1028-1032
Main Authors: Zarovkina, N. Yu, Sazonova, E. V., Artemov, A. N.
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Organic Chemistry
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Summary:Charge distribution and frontier orbital energies of styrene, C,N -diphenylnitrone, and their (arene)-(tricarbonyl)chromium complexes were calculated by quantum chemical methods. The difference in the HOMO and LUMO energies of the chromium complexes was found to be smaller than in the free ligands, and the reactions with (arene)(tricarbonyl)chromium complexes were characterized by higher rate and selectivity.
ISSN:1070-4280
1608-3393
DOI:10.1134/S1070428014070161