Department of Chemistry, Kyung Hee University, Seoul 02447, South Korea.
Department of Chemistry, Kyung Hee University, Seoul 02447, South Korea.
Spectrochim Acta A Mol Biomol Spectrosc. 2018 Nov 5;204:665-669. doi: 10.1016/j.saa.2018.07.002. Epub 2018 Jul 2.
Molecular structures of aniline(pyrrole), aniline(ethanol), and aniline(benzene) produced via resonance two-photon ionization at 266 nm were analyzed by infrared predissociation spectroscopy coupled with tandem mass spectrometry. Structural optimization and frequency calculation using density functional theory were carried out to suggest the most probable isomers which are in good agreement with the observed infrared absorption spectra. Intermolecular bonds in the cluster ions were formed such that the electronegative oxygen atom of the solvent molecule or the pi electron of the aromatic ring forms a hydrogen bonding to NH of aniline.
通过在 266nm 处进行共振双光子电离，分析了苯胺（吡咯）、苯胺（乙醇）和苯胺（苯）的分子结构，采用红外预解离光谱与串联质谱相结合的方法。利用密度泛函理论进行结构优化和频率计算，提出了最可能的异构体，与观察到的红外吸收光谱吻合较好。在离子簇中形成了分子间键，使得溶剂分子的电负性氧原子或芳环的π电子与苯胺的 NH 形成氢键。
