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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Published inChinese journal of chemical physics Vol. 25; no. 6; pp. 681 - 686
Main Authors Li, Hong-bao, Lin, Zi-jing, Luo, Yi
Format Journal Article
LanguageChinese
English
Published Hefei National Laboratory for Physical Sciences at the Microscale and Department of Physics,University of Science and Technology of China, Hefei 230026, China 01.12.2012
Department of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, S-106 91 Stockholm, Sweden%Hefei National Laboratory for Physical Sciences at the Microscale and Department of Physics,University of Science and Technology of China, Hefei 230026, China
Subjects
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
Gas-phase acidity
Deprotonated arginine
Energy barrier
IR spectrum
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Summary: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 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.
Bibliography:34-1295/O6
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 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.
Deprotonated arginine, Energy barrier, IR spectrum, Gas-phase acidity
ISSN:1674-0068
2327-2244
DOI:10.1088/1674-0068/25/06/681-686