CAJ | 학술논문

目的：研究甘氨酸（Gly）阳离子态、阴离子态和两性离子态在气相真空、油相环己烷和水相环境中的构象蜕变行为。方法：运用CAM-B3LYP和B3LYP方法在6-311++G（2d，p）基组水平上对Gly不同离子态，进行几何结构、电子结构、振动分析和热力学函数计算，并运用极化连续模型（PCM）考察溶剂效应。结果：在气相、油相和水相3种环境中得到阳离子态的构象分别有3、3、5种，阴离子态的构象有1、1、3种；3种环境中只有极性强的水相中得到1种两性离子态构象且与中性分子态能量差别不大。两种方法计算得到键角一致，前者计算得到键长稍短，后者能量稍低。结论：Gly在不同环境中构象变化行为不同，环境极性增加，有利于离子态存在。
목적：연구감안산（Gly）양리자태、음리자태화량성리자태재기상진공、유상배기완화수상배경중적구상세변행위。방법：운용CAM-B3LYP화B3LYP방법재6-311++G（2d，p）기조수평상대Gly불동리자태，진행궤하결구、전자결구、진동분석화열역학함수계산，병운용겁화련속모형（PCM）고찰용제효응。결과：재기상、유상화수상3충배경중득도양리자태적구상분별유3、3、5충，음리자태적구상유1、1、3충；3충배경중지유겁성강적수상중득도1충량성리자태구상차여중성분자태능량차별불대。량충방법계산득도건각일치，전자계산득도건장초단，후자능량초저。결론：Gly재불동배경중구상변화행위불동，배경겁성증가，유리우리자태존재。
Objective:To study the conformation disintegration of glycine in cationic, anionic, and zwit-terionic states in gas phase and solvent environments with cyclohexane and water. MethodThe geometric and electronic structures, vibrational frequencies, thermodynamic functions of ionic glycine were calculated fully at the CAM-B3LYP and B3LYP theory levels using 6-311++G (2d, p) basis set. The solvent effects were dealt with the polarizable continuum model (PCM). ResultTo the cationic state, there were 3, 3, and 5 conformers, and to the anionic state, only 1, 1, and 3 conformers existed in three environments, but there was only 1 zwitterionic conformer in the water environment and its energies were higher slightly than the most stable neutral conformer. Two methods got the similar properties values but the former optimized bonds distances were shorter slightly and the latter obtained energy values were a little lower. Conclusion:The conformation disintegration of ionic gly-cine in different environments is different. The polarity of solvent increases, then more polar conformers may be presented.