Conformational complexity in seven-membered cyclic triazepinone/open hydrazones. 2. Molecular modeling and X-ray study

Mario F. Simeonov, Ferenc Fülöp, Reijo Sillanpää, Kalevi Pihlaja

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19 Citations (Scopus)

Abstract

The thermodynamic parameters obtained from NMR experiments are compared with the results of theoretical (molecular mechanics MMX and semiempirical AM1, PM3, and MNDO MO) calculations and of X-ray measurements to acquire an additional insight into the dynamic processes of these seven-membered benzoheterocycles.

Original languageEnglish
Pages (from-to)5089-5095
Number of pages7
JournalJournal of Organic Chemistry
Volume62
Issue number15
DOIs
Publication statusPublished - Jul 25 1997

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ASJC Scopus subject areas

  • Organic Chemistry

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