去甲烟碱
溶剂化
化学
质子化
尼古丁
氢键
分子内力
计算化学
水溶液
物理化学
立体化学
溶剂
有机化学
分子
生物碱
离子
神经科学
生物
作者
Mamourou Kone,Bertrand Illien,Christian Laurence,Félix Houphouet
出处
期刊:Le Centre pour la Communication Scientifique Directe - HAL - Diderot
日期:2013-01-01
摘要
The Continuum model of solvation IEF-PCM with UAHF or UAO cavity, helps to explain why nicotine and nornicotine protonated on nitrogen SP3 in aqueous phase. Graton et al have shown [1] that the site of protonation of nornicotine is the pyridine nitrogen in the gas phase (NSP2) and is a mixture (NSP2 and NSP3) for nicotine. In this work, we have calculated the free energies of salvation of both entities. The values obtained, show a better solvation of H+NSP3 form than H+NSP2 form either in nicotine or nornicotine. The geometrical parameters of neutral and protonated forms on NSP2 and NSP3 were determined. Significant change between the geometries in vacuo [2] and solvated is an elongation of the intramolecular hydrogen bond N1’…H2 (2.407 to 2.564 A) and (2.363 to 2.470 A) for Nicotine and nornicotine respectively. These calculations also showed a better solvation of H + SP3 in nornicotine than nicotine, which explains the highest
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