在 193nm 激发下 N,N-二甲基甲酰胺的光碎裂动力学。
Photofragmentation dynamics of N,N-dimethylformamide following excitation at 193 nm.
机构信息
Department of Chemistry, Chemistry Research Laboratory, University of Oxford, 12 Mansfield Road, Oxford OX1 3TA, United Kingdom.
School of Chemistry, University of Bristol, Cantocks Close, Bristol BS8 1TS, United Kingdom.
出版信息
J Chem Phys. 2017 Jul 7;147(1):013941. doi: 10.1063/1.4983704.
N,N-dimethylformamide, HCON(CH), is a useful model compound for investigating the peptide bond photofragmentation dynamics. We report data from a comprehensive experimental and theoretical study into the photofragmentation dynamics of N,N-dimethylformamide in the gas phase at 193 nm. Through a combination of velocity-map imaging and hydrogen atom Rydberg tagging photofragment translational spectroscopy we have identified two primary fragmentation channels, namely, fission of the N-CO "peptide" bond and N-CH bond fission leading to the loss of CH. The possible fragmentation channels leading to the observed products are rationalised with recourse to CASPT2 calculations of the ground and first few excited-state potential energy curves along the relevant dissociation coordinates, and the results are compared with the data from previous experimental and theoretical studies on the same system.
N,N-二甲基甲酰胺，HCON(CH3)2，是研究肽键光解动力学的有用模型化合物。我们报道了在气相中用 193nm 光对 N,N-二甲基甲酰胺进行全面实验和理论研究的数据。通过速度映射成像和氢原子里德堡标记光解分子转动光谱的结合，我们已经确定了两种主要的光解通道，即 N-CO“肽”键的裂变和 N-CH 键的裂变导致 CH 的损失。通过对相关解离坐标下的基态和前几个激发态势能曲线进行 CASPT2 计算，对导致观察到的产物的可能的断裂通道进行了合理化，并且将结果与相同体系的先前实验和理论研究的数据进行了比较。
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