Hydrogen Tunneling in Carboxylic and Amino Acids

该研究旨在揭示氢隧穿在具有生物学意义的有机化合物动力学中的重要作用，即α-酮羧酸（1）和α-氨基酸（2）范式。为此，将建立一个国际合作，将德国的基质隔离实验与美国的高级从头算理论结合起来。我们的实验和理论工作将集中在隧道效应的旋转异构化的许多分子的类型1 [与R = H，CH 3，芳基，环丙基，（CH 2）nCOOH]和2（开始与甘氨酸，丙氨酸，苯丙氨酸，半胱氨酸）。这些结果可能对理解此类系统的动力学稳定性和构象动力学具有深远的意义。

The proposed research intends to unearth the important role of hydrogen tunneling in the dynamics of organic compounds of biological significance, namely, the α-keto carboxylic (1) and α-amino acid (2) paradigms. For this purpose, an international collaboration will be built that weds matrix isolation experiments in Germany with high-level ab initio theory in the United States. Our combined experimental and theoretical work will focus on tunneling phenomena in the rotational isomerizations of numerous molecules of type 1 [with R = H, CH3, aryl, cyclopropyl, (CH2)nCOOH] and 2 (beginning with Gly, Ala, Phe, Cys). The results could have profound implications for understanding kinetic stability and conformational dynamics in such systems.