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Local Structures and Chemical Properties of Deprotonated Arginine
Hong-bao Li,Zi-jing Lin*,Yi Luo
Author NameAffiliationE-mail
Hong-bao Li Hefei National Laboratory for Physical Sciences at the Microscale and Department of Physics,University of Science and Technology of China, Hefei 230026, ChinaDepartment of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Tec  
Zi-jing Lin* Hefei National Laboratory for Physical Sciences at the Microscale and Department of Physics,University of Science and Technology of China, Hefei 230026, China zjlin@ustc.edu.cn 
Yi Luo Hefei National Laboratory for Physical Sciences at the Microscale and Department of Physics,University of Science and Technology of China, Hefei 230026, ChinaDepartment of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Tec  
Abstract:
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 kJ/mol more stable than what has been reported. The deprotonated arginine molecule has two distinct forms with the deprotonation at the carboxylate group (COO-). These two forms are bridged by a very high energy barrier and possess very different IR spectral profiles. Our calculated proton dissociation energy and gas-phase acidity of argi-nine molecule are found to be in good agreement with the corresponding experimental results. The predicted geometries, dipole moments, rotational constants, vertical ionization energies and IR spectra of low energy conformers will be useful for future experimental measurements.
Key words:  Deprotonated arginine, Energy barrier, IR spectrum, Gas-phase acidity
FundProject:
去质子化精氨酸分子的稳定结构和化学性质
李宏保,林子敬*,罗毅
摘要:
采用从头算方法系统研究了气相去质子化精氨酸的势能面,在B3LYP/6-31G(d)水平,找到了一系列新的稳定构型,其中能量最低的构型比之前报道的低了6.56 kJ/mol. 精氨酸的去质子化发生在羧基端,存在两种同分异构体. 这两种异构体之间存在很高的能垒,因此有着非常不同的红外光谱特征. 理论计算得到的精氨酸的质子解离能和气相酸性与实验值符合很好.
关键词:  去质子化精氨酸,能垒,红外光谱,气相酸性
DOI:10.1088/1674-0068/25/06/681-686
分类号: