Local Structures and Chemical Properties of Deprotonated Arginine

The potential energy surface of gaseous deprotonated arginine has been systematically in- vestigated by first principles calculations. At the B3LYP/6-31G（d） level, apart from the identification of several stable local structures, a new global minimum is located which is about 6.56 k J/tool more stab...

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Veröffentlicht in:	Chinese journal of chemical physics 2012-12, Vol.25 (6), p.681-686
Hauptverfasser:	Li, Hong-bao, Lin, Zi-jing, Luo, Yi
Format:	Artikel
Sprache:	eng
Schlagworte:	Deprotonated arginine Energy barrier Gas-phase acidity IR spectrum 全局极小值 去质子化 实验测量 局域结构 性质 第一原理计算 精氨酸 红外光谱
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