Conformational Preference in Isolated Neutral Cystisine

• Autorzy: Górnicka E. , Makowski M. , Darowska M. , Raczyńska E. D.
• Języki publikacji: EN

Abstrakty

EN

Two isomers (1a and 1b) of almost equal total energies were found for isolated cytisine by the semiempirical (AM1 and PM3) as well as ab initio methods (HF/6-31G*//HF/6-31G* and MP2/6-31G*//HF/6-31G*). They differ only by orientation of the hydrogen on the piperidine nitrogen. Geometrical parameters calculated at the AM1, PM3 and 6-31G* levels are close to those reported for crystal cytisine. Aromatic character of the pyridone moiety in the calculated molecules is slightly smaller than that in the experimental crystal cytisine.

Słowa kluczowe

EN

cystisine; conformational preference; semiempirical and ab initio calculations; aromatic character of pyridone moiety

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2001
• Tom: Vol. 75, nr 10
• Strony: 1483--1491
• Opis fizyczny: Bibliogr. 17 poz., rys.

Twórcy

autor

Górnicka E.

• Interdisciplinary Department of Biotechnology, Warsaw Agricultural University (SGGW), 02-528 Warszawa, Poland

autor

Makowski M.

• Faculty ofChemistry, University of Gdańsk, 80-952 Gdańsk, Poland

autor

Darowska M.

• Department ofChemistry, Warsaw Agricultural University (SGGW), 02-528 Warszawa, Poland

autor

Raczyńska E. D.

• Department ofChemistry, Warsaw Agricultural University (SGGW), 02-528 Warszawa, Poland

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