Conformational analysis of 2', 3' and 4'-azachalcones by molecular orbital calculations |
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| Authors: | M Remko J D̆urinda J Heger |
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| Institution: | Pharmaceutical Faculty, Comenius University, 880 34 BratislavaCzechoslovakia |
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| Abstract: | The semi-empirical quantum chemical PCILO method is used to perform a detailed conformational analysis of 2'-, 3'-and 4'-azachalcones. Several energy minima are obtained for each compound. Global energy minima (most stable conformations) are found for antiperiplanar-s-cis 2'-azachalcone, synperiplanar-s-cis 3'-azachalcone and s-cis 4'-azachalcone. The calculated results are compared with available experimental data. |
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