Conformational analysis of 2-hydroxy-2′,5′-diazachalcones
| Autor: | Karel Palát, Jiří Hartl, Veronika Opletalova, Asmita V. Patel |
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| Rok vydání: | 2000 |
| Předmět: |
Magnetic Resonance Spectroscopy
Molecular Structure Spectrophotometry Infrared Molecular model Chemistry Infrared Clinical Biochemistry Analytical chemistry Pharmaceutical Science Infrared spectroscopy Standard enthalpy of formation Analytical Chemistry NMR spectra database Chalcone Drug Discovery Molecule Physical chemistry Spectroscopy Conformational isomerism |
| Zdroj: | ResearcherID |
| ISSN: | 0731-7085 |
| Popis: | Spatial arrangement of 2-hydroxy-2',5'-diazachalcones was studied by means of infrared and NMR spectral data and molecular models calculations. The models were calculated in vacuum using semi-empirical AM1 method (software HyperChem 5.1). The initial geometries of the molecules were built by means of standard parameters and then optimized by Polak-Ribiere geometrical optimization. It was found that (E)-s-cis-conformers with synperiplanar arrangement of C-alpha and C-6 have the lowest heats of formation (standard heat of formation). |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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