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

Research output: Contribution to journalArticle

19 Citations (Scopus)


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
Issue number15
Publication statusPublished - Jul 25 1997


ASJC Scopus subject areas

  • Organic Chemistry

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