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

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

Research output: Contribution to journalArticle

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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Hydrazones
Molecular mechanics
Molecular modeling
Nuclear magnetic resonance
Thermodynamics
X rays
Experiments
triazepinone

ASJC Scopus subject areas

  • Organic Chemistry

Cite this

Conformational complexity in seven-membered cyclic triazepinone/open hydrazones. 2. Molecular modeling and X-ray study. / Simeonov, Mario F.; Fülöp, F.; Sillanpää, Reijo; Pihlaja, Kalevi.

In: Journal of Organic Chemistry, Vol. 62, No. 15, 25.07.1997, p. 5089-5095.

Research output: Contribution to journalArticle

Simeonov, Mario F. ; Fülöp, F. ; Sillanpää, Reijo ; Pihlaja, Kalevi. / Conformational complexity in seven-membered cyclic triazepinone/open hydrazones. 2. Molecular modeling and X-ray study. In: Journal of Organic Chemistry. 1997 ; Vol. 62, No. 15. pp. 5089-5095.
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