Ab Initio Studies on the Preferred Site of Protonation in Cytisine in the Gas Phase and Water

Ab Initio Studies on the Preferred Site of Protonation in Cytisine in the Gas Phase and Water

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 p...

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Bibliographic Details
Main Authors: Małgorzata Darowska, Elżbieta Górnicka, Mariusz Makowski, Ewa D. Raczyńska
Format: Article
Language:English
Published: MDPI AG 2005-01-01
Series:International Journal of Molecular Sciences
Subjects:
Cytisine
Site of protonation
Ab initio calculations
PCM
Gas phase and Solution
Online Access:http://www.mdpi.com/1422-0067/6/1/143/

Internet

http://www.mdpi.com/1422-0067/6/1/143/

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