Department of Chemistry, University of Waterloo , Waterloo, Ontario N2L 3G1, Canada.
J Phys Chem A. 2013 Oct 17;117(41):10714-8. doi: 10.1021/jp407766j. Epub 2013 Oct 3.
The structures and dissociation pathways of the proton-bound 3-cyanophenylalanine·trimethylamine cluster have been studied using a combination of infrared multiple photon dissociation (IRMPD) spectroscopy and density functional theory calculations. Three isomer motifs are identified: charge-solvated, zwitterionic, and trimethylamine (TMA)-bridged. While the TMA-bridged structures fragment to yield protonated TMA (channel 1) and protonated 3-cyanophenylalanine (channel 2), charge-solvated species exclusively fragment via channel 1 and zwitterionic species exclusively fragment via channel 2. Mechanisms are proposed.
使用红外多光子解离（IRMPD）光谱和密度泛函理论计算相结合的方法，研究了质子结合的 3-氰基苯丙氨酸-三甲胺簇的结构和离解途径。确定了三种异构体基序：电荷溶剂化、两性离子和三甲胺（TMA）桥接。虽然 TMA 桥接结构会发生碎片反应，生成质子化的 TMA（通道 1）和质子化的 3-氰基苯丙氨酸（通道 2），但电荷溶剂化物种仅通过通道 1 发生碎片反应，两性离子物种仅通过通道 2 发生碎片反应。提出了反应机制。
