Vibrational Mode Selectivity in Dissociative Ionization of 2-Ethoxyethanol:An IR-VUV NRIFD-IR Spectroscopic Study  

2-乙氧基乙醇解离电离过程中振动模式的选择性:红外-真空紫外非共振电离和碎片检测红外光谱研究

作　　者：Licheng Zhong Ende Huang Guosheng Wang Jingning Xue Wenrui Dong Xueming Yang 仲立成;黄恩德;王国胜;薛敬宁;董文锐;杨学明(沈阳化工大学化学工程学院,沈阳110142;中国科学院大连化学物理研究所分子反应动力学国家重点实验室,大连116023;中国科学院大学,北京100049;大连海事大学理学院物理系,大连116026;合肥国家实验室,合肥230088;南方科技大学化学系,深圳518055)

机构地区：[1]College of Chemical Engineering,Shenyang University of Chemical Technology,Shenyang 110142,China [2]State Key Laboratory of Molecular Reaction Dynamics,Dalian Institute of Chemical Physics,Chinese Academy of Sciences,Dalian 116023,China [3]University of Chinese Academy of Sciences,Beijing 100049,China [4]Department of Physics,School of Science,Dalian Maritime University,Dalian 116026,China [5]Hefei National Laboratory,Hefei 230088,China [6]Department of Chemistry,Southern University of Science and Technology,Shenzhen 518055,China

出　　处：《Chinese Journal of Chemical Physics》2025年第2期156-163,I0002-I0006,I0039,共14页化学物理学报(英文)

基　　金：funded by the National Natural Science Foundation of China(No.22288201);the Chinese Academy of Sciences(GJJSTD20220001);the Innovation Program for Quantum Science and Technology(No.2021ZD0303305)。

摘　　要：In the current work,we studied the infrared spectroscopy of neutral and cationic 2-ethoxyethanol(CH_(3)CH_(2)O CH_(2)CH_(2)OH,2-EE)using the infrared(IR)-vacuum-ultraviolet(VUV)non-resonant ionization and fragmenta-tion detected IR spectroscopy(NRIFD-IR)technique.The spectral range was from 2700 cm^(−1)to 7250 cm^(−1).Upon radiation with a 118 nm laser,signals corresponding to the cationic 2-EE(m/z=90)and dissociative ioniza-tion products(m/z=72,59,46,and 45)were detected.The action IR spectra,derived from the signal variations of 2-EE and its fragments upon IR radiation,display differences,suggest-ing vibrational mode selectivity in the dissociative ionization process.To complement the ex-perimental findings,we performed density functional theory calculations at the B3LYP-D3(BJ)/def2-TZVPP level to determine the structures and anharmonic IR spectra of neutral and cationic 2-EE.The computed spectra showed good agreement with the experimental re-sults.本文采用红外-真空紫外非共振电离及碎片检测红外光谱技术,研究了中性和阳离子态2-乙氧基乙醇(CH3CH2OCH2CH2OH,2-EE)的红外光谱.本研究所覆盖的光谱范围为2700~7250 cm-1.在118 nm激光辐照下,观测到了阳离子态2-EE(m/z=90)和解离电离产物(m/z=72,59,46和45)的信号.红外光辐照下,2-EE及其碎片的信号变化呈现出差异,表明在解离电离过程中存在振动模式选择性.在B3LYP-D3(BJ)/def2-TZVPP水平上进行了密度泛函理论计算,得到了中性和阳离子态2-EE的结构和非谐性红外光谱.计算得到的光谱与实验结果相符.

关 键 词：Gas phase infrared spectroscopy Neutral and cationic molecular structure Vi-brational mode selectivity 

分 类 号：O657.3[理学—分析化学]