Reaction mechanism and vibrational spectroscopy of OH-initiated isoprene photooxidation

Abstract

Abstract:

Fourier transform infrared spectroscopy (FTIR) was used to measure the spectroscopic information of isoprene. Using Gaussian
03 program under density functional theory (DFT), the reaction mechanism of OH $^-$ isoprene adducts were studies with $ab initio$ methods at the
B3LYP/6-31G(d,p) level of theory for optimized geomethies and frequency calculations. Results show that the experimental results
agreed well with the theoretical values. The pathways involved in the reaction between OH $^-$ and isoprene were found and the methods to
block this key reaction pathway in principle were discussed.

Key words: spectroscopy, vibrational spectroscopy, quantum chemistry, isoprene, biogenic volatile
organic compounds

CLC Number:

O644

LIU Xian-yun,QIAN Zhong-jian,WANG Xu-dong,WANG Zhen-ya,ZHANG Wei-jun. Reaction mechanism and vibrational spectroscopy of OH-initiated isoprene photooxidation[J]. J4, 2013, 30(6): 658-664.

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