1-丙醇和2-丙醇的真空紫外光电离质谱研究

研究了在9.84 – 11.80 eV光子能量范围内1-丙醇和2-丙醇的光电离和离解光电离，测量了1-丙醇离解电离产生的碎片离子CH3CH2CH2OH+, CH3CH2CHOH+, CH2CH2OH+, CH3CH2CH2+, CH3CH=CH2+和CH2OH+及2-丙醇离解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。

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

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 CH3CH2CH2OH , CH3CH2CHOH , CH2CH2OH , CH3CH2CH2 , CH3CH=CH2 , CH2OH from 1-propanol, and CH3CH(OH)CH3 , CH3C(OH)CH3 , CH3CHOH , CH2=CHOH , CH3CHCH3 , CH3CH=CH2 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.