Nitrogen Isotopic Reduced Partition Function Ratios of Glycine and Serine in Water

被引：2

作者：

Yanase, Satoshi ^{[2
]}

Musashi, Masaaki ^{[1
]}

Oi, Takao ^{[2
]}

机构：

[1] Tokyo Metropolitan Univ, Fac Sci, Dept Chem, Hachioji, Tokyo, Japan

[2] Sophia Univ, Fac Sci & Technol, Dept Mat & Life Sci, Chiyoda Ku, Tokyo 1028554, Japan

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2020年 / 124卷 / 25期

关键词：

AB-INITIO; AMINO-ACIDS; TEMPERATURE DEPENDENCES; MOLECULAR-STRUCTURE; AQUEOUS-SOLUTIONS; GAS-PHASE; ZWITTERION; CONFORMERS; CONFORMATIONS; EQUILIBRIUM;

D O I：

10.1021/acs.jpca.0c04010

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The nitrogen isotopic reduced partition function ratio (RPFR) of glycine (Gly) and serine (Ser) in water has been evaluated by a couple of methods. The experimental fact that those amino acids are present in the zwitterionic form in water has been best reproduced when trihydrated Gly and Ser molecules were treated by the discrete microsolvation method coupled with the self-consistent reaction field (SCRF) approach. The RPFR values of Gly and Ser in water at 25 degrees C are evaluated as 1.11152 and 1.11070, respectively, and the equilibrium constant of the nitrogen isotope exchange reaction between the two amino acids is calculated as 1.0007 +/- 0.0008 at 25 degrees C. Equivalent results may be obtained by the SCRF method for non- and monohydrated molecules in the zwitterionic form.

引用

页码：5212 / 5229

页数：18

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