1-丙醇和2-丙醇真空紫外光电离质谱研究(英文)  

A Vacuum Ultraviolet Photoionization Mass Spectrometric Study of 1-Propanol and 2-Propanol

作　　者：卫立夏[1] 杨斌[1] 王晶[1] 黄超群[1] 盛六四[1] 齐飞[1] 

机构地区：[1]中国科学技术大学国家同步辐射实验室,合肥230029

出　　处：《物理化学学报》2006年第8期987-992,共6页Acta Physico-Chimica Sinica

基　　金：国家自然科学基金(20473081,20533040);中国科学院创新基金;高等学校博士点基金资助项目

摘　　要：研究了9.84￣11.80eV光子能量范围内1-丙醇和2-丙醇的光电离和离解光电离现象,测量了1-丙醇离解光电离产生的碎片离子CH3CH2CH2OH+、CH3CH2CHOH+、CH2CH2OH+、CH3CH2CH2+、CH3CH!CH2+和CH2OH+及2-丙醇离解光电离产生的碎片离子CH3CH(OH)CH3+、CH3C(OH)CH3+、CH3CHOH+、CH2!CHOH+、CH3CHCH3+和CH3CH!CH2+的光电离效率谱,得到了这些离子的出现势.结合从头算理论计算,给出了1-丙醇的碎片离子CH3CH2CHOH+、CH2CH2OH+、CH3CH2CH2+、CH3CH!CH2+、CH2OH+和2-丙醇的碎片离子CH3C(OH)CH3+、CH3CHOH+、CH2!CHOH+、CH3CHCH3+、CH3CH!CH2+等的解离通道和解离能.理论计算结果与实验结果符合得很好.The photoionization and dissociative photoionization of 1-propanol and 2-propanols have been studied at the photon energy range of 9.84～11.80 eV. Photoionization efficiency spectra for ions CH3CH6SHOH^＋、CH2CH20H^＋、CH3CH2CH2^＋、CH3CH=CH2^＋ from 1-propanol, and CH3CH（OH）CH3^＋、CH3C（OH）CH3^＋、CH3CHOH^＋、CH2=CHOH^＋、CH3CHCH3^＋ from 2-propanol have been measured. In addition, the energetics of the dissociative photoionization has been examined by ab initio Gaussion-3（G3） calculations. The computational results are useful in establishing the dissociation channels near the ionization thresholds. With the help of G3 results, the dissociation channels for formation of the fragment ions CH3CH2CHOH^＋、CH2CH2OH^＋、CH3CH2CH2^＋、CH3CH=CH2^＋、CH2OH^＋ from 1-propanol, and CH3C（OH）CH3^＋、CH3CHOH^＋、CH2=CHOH^＋,CH3CHCH3^＋、CH3CH=CH2^＋ from 2- propanol have been established. The G3 results are in excellent agreement with the experimental data.

关 键 词：真空紫外光电离 1-丙醇 2-丙醇 解离通道 

分 类 号：O623.411[理学—有机化学] O657.63[理学—化学]