气相半胱氨酸分子与带电离子的低激发态特性
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摘要
采用密度泛函理论(DFT)中的B3LYP方法,在6-311++G(d,p)基组水平上,对气相单体半胱氨酸(Cys)分子及离子的基态稳定几何构型进行优化,并用含时密度泛函理论(TD-DFT)方法,得到气相单体Cys分子和Cys2-离子的低激发态特性.结果表明:随着分子捕获电子数目的增加,体系的能量逐渐增加,S1激发态与基态能量的差值ΔE明显减小,分子的荧光波长由239.35nm增至1 895.82nm,S7激发态的电子跃迁轨道数减少.
Using the method of density functional B3 LYP, we optimized ground state stable geometries of the gas phase cysteine(Cys)molecules and charged ions at the level of the 6-311++G(d,p)basis set.At the same time,the method of time dependent density functional theory(TD-DFT)was used to study the low excited state properties of the gas phase Cys molecules and ions.The results show that the energy of the system increases gradually,the difference between S1 excited state energy and ground state energy decreases,molecular fluorescence wavelength increases from239.35 nm to 1 895.82 nm,and the number of electronic transition orbit of S7 excited state decreases with the increases of the number of electrons obtained by molecules.
Using the method of density functional B3 LYP, we optimized ground state stable geometries of the gas phase cysteine(Cys)molecules and charged ions at the level of the 6-311++G(d,p)basis set.At the same time,the method of time dependent density functional theory(TD-DFT)was used to study the low excited state properties of the gas phase Cys molecules and ions.The results show that the energy of the system increases gradually,the difference between S1 excited state energy and ground state energy decreases,molecular fluorescence wavelength increases from239.35 nm to 1 895.82 nm,and the number of electronic transition orbit of S7 excited state decreases with the increases of the number of electrons obtained by molecules.
引文
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[4]张小玲,黎星术,谢如刚.两类新型含硫手性大环配体的合成[J].高等学校化学学报,1998,19(8):1262-1266.(ZHANG Xiaoling,LI Xingshu,XIE Rugang.The Synthesis of Two Series Novel Sulfur-Containing Chiral Macrocyclic Ligands[J].Chemical Journal of Chinese Universities,1998,19(8):1262-1266.)
[5]赵英,张小玲,黎星术,等.新型含硫手性大环配体的合成[J].新疆大学学报(自然科学版),2001,18(3):319-323.(ZHAO Ying,ZHANG Xiaoling,LI Xingshu,et al.The Synthesis of Novel Sulfur-Containing Chiral Macrocyclic Ligands[J].Journal of Xinjiang University(Natural Science Edition),2001,18(3):319-323.)
[6]王圣庆,孟庆华,郭瑛,等.L-半胱氨酸衍生物配体交换手性色谱固定相[J].高等学校化学学报,2005,26(9):1631-1633.(WANG Shengqing,MENG Qinghua,GUO Ying,et al.An L-Cysteine Derivative as LigandExchange Chiral Stationary Phase for Liquid Chromatography[J].Chemical Journal of Chinese Universities,2005,26(9):1631-1633.)
[7]朱静,郑虎,刘三康,等.三七素手性拆分方法的研究[J].分析化学,2005,33(10):1462-1464.(ZHU Jing,ZHENG Hu,LIU Sankang,et al.Enantiomeric Separation of Dencichine[J].Chinese Journal of Analytical Chemistry,2005,33(10):1462-1464.)
[8]王佐成,范志琳,程彦明,等.半胱氨酸分子手性转变及水分子的催化机理[J].武汉大学学报(理学版),2016,62(4):368-374.(WANG Zuocheng,FAN Zhilin,CHENG Yanming,et al.Chiral Transformation of Cysteine Molecules and Catalytic Mecchanism of Water Molecules[J].Journal of Wuhan University(Natural Science Edition),2016,62(4):368-374.)