甘氨酸离子态构象蜕变计算

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Abstract Objective: To study the conformation disintegration of glycine in cationic, anionic, and zwitterionic states in gas phase and solvent environments with cyclohexane and water. Methods: The 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). Results: To 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 glycine in different environments is different. The polarity of solvent increases, then more polar conformers may be presented.

Key words： glycine CAM-B3LYP B3LYP conformer disintegration

Received: 13 November 2013

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	JIN Qin
	SUN Xiaoling
	LIU Siyi
	LIN Jingran
	CHEN Yuanyuan
	WANG Yanni
	WANG Chaojie.

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https://xb.wmu.edu.cn/EN/ OR https://xb.wmu.edu.cn/EN/Y2014/V44/I9/625

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