Conformational analysis of 2-hydroxy-2 ',5 '-diazachalcones

Authors
Opletalova, V Hartl, J Palat, K Patel, A
Citation
V. Opletalova et al., Conformational analysis of 2-hydroxy-2 ',5 '-diazachalcones, J PHARM B, 23(1), 2000, pp. 55-59
Citations number
23
Categorie Soggetti
Chemistry & Analysis
Journal title
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
ISSN journal
07317085 → ACNP
Volume
23
Issue
1
Year of publication
2000
Pages
55 - 59
Database
ISI
SICI code
0731-7085(20000801)23:1<55:CAO2''>2.0.ZU;2-6
Abstract
Spatial arrangement of 2-hydroxy-2',5'-diazachalcones was studied by means of infrared and NMR spectral data and molecular models calculations. The mo dels were calculated in vacuum using semi-empirical AM1 method (software Hy perChem 5.1). The initial geometries of the molecules were built by means o f standard parameters and then optimized by Polak-Ribiere geometrical optim ization. It was found that (E)-s-ris-conformers with synperiplanar arrangem ent of C-alpha: and C-6 have the lowest heats of formation (Delta H(f)degre es). (C) 2000 Elsevier Science B.V. All rights reserved.