厦门大学学报（自然科学版）2016，Vol.55Issue(2)：168-173,6.DOI:10.6043/j.issn.0438-0479.2016.02.004
氧化受损甘氨酸分子内质子迁移的机理
Intramolecular Proton-transfer Mechanism of Oxidized Glycine Molecule
摘要
Abstract
M06,B3LYP and CCSD methods were applied at the 6-31++G** basis set level to investigate the isomerization mecha-nism of glycine cations.In addition,property differences caused by oxidation and solvation effect were discussed.7 stable minimums and 9 transition states of glycine cations were obtained.It is found that the carboxyl proton can transfer to amino by stepping over a 15.2 kJ/mol energy barrier during the isomerization reactions,andα-H can transfer to carbonyl O over a 138.6 kJ/mol energy barri-er.Vertical ionization potential of the most stable glycine conformation is 878.0 kJ/mol.More than 0.4 charge was lost on N5 atom in ionization process,while on other atoms less than 0.1 charge was lost.The charge variation is conducive to the reaction of proton transfer,while solvation effect greatly increases the energy barriers of proton transfer reactions.关键词
氧化损伤/甘氨酸阳离子/质子迁移/反应机理/量子化学Key words
oxidation damage/glycine cation/proton-transfer/reaction mechanism/quantum chemistry分类
化学引用本文复制引用
孟祥军,石瑾,杨笑春,贾俊芳,杨静..氧化受损甘氨酸分子内质子迁移的机理[J].厦门大学学报（自然科学版）,2016,55(2):168-173,6.基金项目
河北省高等学校科学技术研究青年基金(QN2014312) （QN2014312）
唐山师范学院科学研究重点项目(2015B04) （2015B04）
