Studies on the 1,4-oxazepine ring formation reaction using the molecular orbital method.

Abstract:

:1,4-Oxazepine formation reactions of 1,8-naphthyridine derivatives (1-4) with peroxy acid have been studied using a semiempirical MO method (AM1) and an ab initio molecular orbital method (Gaussian 94). The energies of molecules involved in the reaction paths were calculated and the transition states related to experimental products were obtained. For the reactions of 1-3, the calculated energies of the transition states predicted the previously obtained products. However, the calculated values for the reaction of 4 suggested a different type of oxazepine compound, which was verified in further experiments.

authors

Matsuzaki H,Takeuchi I,Hamada Y,Hatano K

doi

10.1248/cpb.48.755

subject

Has Abstract

pub_date

2000-05-01 00:00:00

pages

755-6

issue

5

eissn

0009-2363

issn

1347-5223

journal_volume

48

pub_type

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