有哪些信誉好的足球投注网站ab initio studies on the preferred site of protonation in cytisine in the gas phase and water从头开始研究的首选网站质子化作用在气相中的cytisine和水.pdfVIP
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ab initio studies on the preferred site of protonation in cytisine in the gas phase and water从头开始研究的首选网站质子化作用在气相中的cytisine和水
Int. J. Mol. Sci. 2005, 6, 143-156
International Journal of
Molecular Sciences
ISSN 1422-0067
© 2005 by MDPI
/ijms/
Ab Initio Studies on the Preferred Site of Protonation in Cytisine
in the Gas Phase and Water
1 2 3 1
Ewa D. Raczyńska ,*, Mariusz Makowski , Elżbieta Górnicka and Małgorzata Darowska
1 Department of Chemistry, Agricultural University (SGGW), 02-776 Warsaw, Poland
2 Faculty of Chemistry, University of Gdańsk, 80-952 Gdańsk, Poland
3 Interdisciplinary Department of Biotechnology, Agricultural University (SGGW), 02-776 Warsaw,
Poland
* Author to whom correspondence should be addressed; e-mail: raczynskae@delta.sggw.waw.pl
Received: 24 June 2005; in revised form 28 January 2005 / Accepted: 28 January 2005 / Published:
31 January 2005
Abstract: Ab initio calculations (HF, MP2, DFT for isolated and PCM for solvated
molecules) were performed for cytisine (1) and its model compounds: N-methyl-2-
pyridone (2) and piperidine (3). Among three heteroatomic functions (carbonyl oxygen,
pyridone and piperidine nitrogens) considered as the possible sites of protonation in 1,
surprisingly the carbonyl oxygen takes preferentially the proton in the gas phase whereas
in water the piperidine nitrogen is firstly protonated. For model compounds, the
pipe
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