一价组胺阳离子结构和性质的计算化学研究

Theoretical Research of the Structures of Side-chain Protonated Histamine in the Gas and Solvent pha

摘要: 应用第一原理电子结构方法计算了侧链质子化的一价组胺阳离子的各种可能的构象,并且根据所计算的相对吉布斯自由能得到气相和溶液中的最稳定构象.所有的计算结果都表明,无论在气相还是溶液中,g3H构象的相对自由能都是最低,也就是说无论在气相还是溶液中g3H都是最稳定的构象,只不过由于溶剂化作用在水溶液中各个构象之间的自由能差减小,并影响了各个构象在气相和溶液中的相对比率.所得到的这些结构信息对将来计算组胺和各种生物大分子之间的相互作用具有很好的参考价值.

Abstract: First-principles electronic structure calculations were performed on a variety of possible molecular structures of side-chain protonated histamine.The most stable conformation is conformed according to the calculated Gibbs free energies in the gas and solvent phase.All the calculated results indicate that the most stable conformation is the g3H conformer both in the gas and solvent phase.And the calculated results demonstrate that the solvent effects significantly affect the relative Gibbs free ..