亚硝酸正丁酯和亚硝酸异戊酯在355 nm处的光解：时间分辨傅里叶变换红外发射光谱和从头算研究
Photolysis of n-butyl nitrite and isoamyl nitrite at 355 nm: A time-resolved Fourier transform infrared emission spectroscopy and ab initio study
摘要：
本文报道了用时间分辨傅里叶变换红外光谱（TR-FTIR）研究亚硝酸正丁酯（n-C_4 H_9 ONO）和亚硝酸异戊酯（CH_3）_2C_3H_5ONO）的光解动力学。所获得的TR-FTIR发射光谱的新生NO片段中产生的两个烷基亚硝酸盐物种的355 nm激光光解显示几乎相同的旋转温度和振动分布的NO。此外，两个物种之间的密切相似之处也被发现在测量的时间轮廓的IR发射NO和记录的UV吸收光谱。实验结果与我们用含时密度泛函理论在B3 LYP/6- 311 G（d，p）水平上的从头算计算结果一致，表明n-C_4 H_9 ONO中的两个{gamma}-H原子中的一个被甲基取代生成（CH_3）_2C_3 H_5 ONO对两个分子的光解动力学只有很小的影响.
英文摘要：
We report on the photodissociation dynamics study of n-butyl nitrite (n-C_4H_9ONO) and isoamyl nitrite ((CH_3)_2C_3H_5ONO) by means of time-resolved Fourier transform infrared (TR-FTIR) emission spectroscopy. The obtained TR-FTIR emission spectra of the nascent NO fragments produced in the 355-nm laser photolysis of the two alkyl nitrite species showed an almost identical rotational temperature and vibrational distributions of NO. In addition, a close resemblance between the two species was also found in the measured temporal profiles of the IR emission of NO and the recorded UV absorption spectra. The experimental results are consistent with our ab initio calculations using the time-dependent density functional theory at the B3LYP/6-311G(d,p) level, which indicate that the substitution of one of the two {gamma}-H atoms in n-C_4H_9ONO with a methyl group to form (CH_3)_2C_3H_5ONO has only a minor effect on the photodissociation dynamics of the two molecules.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
