Mechanisms of [1,3]-Sigmatropic Migrations of the Nitroso Group in the ON-X-CH=X Systems (X = O, S, Se, NH, CH2) View Full Text


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Article Info

DATE

2005-10

AUTHORS

V. E. Avakyan, M. E. Kletskii, R. M. Minyaev

ABSTRACT

[1,3]-Sigmatropic migrations of the nitroso group in the systems ON-X-CH=X (X = O, S, Se, NH, CH2) were studied by MP2(fc)/6-311+G** and B3LYP/6-311+G** quantum-chemical calculations. The energy barrier in the process was estimated at 2.4 (2.5), 20.0 (25.0), and 22.3 (23.4) kcal/mol for X = O, NH, and CH2, respectively. The energy minima for X = S and X = Se correspond to cyclic structures with two-coordinate NO group, which are more stable than acyclic structures by 9.3 (4.3) (X = S) or 13.1 (5.7) kcal/mol (X = Se). More... »

PAGES

1467-1472

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s11178-005-0368-7

DOI

http://dx.doi.org/10.1007/s11178-005-0368-7

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1043598653


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