原子与分子物理学报2021，Vol.38Issue(5)：8-16,9.DOI:10.19855/j.1000-0364.2021.051002
基态α-环己二酮最优解离路径中环状异构体的红外光谱分析
Infrared spectral analysis of cyclic isomers in the optimal dissociation path of α-cyclohexanedione in ground state
摘要
Abstract
The potential energy surface(PES)of photodissociation reaction,from ground-state α-cyclohex-anedione(α-CHD)to cyclopentanone(c-C5H8O)and carbon monoxide(CO),has been studied at CCSD(T)//B3LYP/6-311++G(d,p)level of theory,and the infrared spectra of cyclic isomers along the reaction path have also been computed.The optimal photodissociation path of the α-CHD→c-C5 H8 O+CO is deter-mined in two aspects,the relative energies of transition states and the number of high-energy barriers,together with the infrared spectra by comparing with other studies.The infrared vibrational analysis of the cyclic isomers on the PES is carried out.The observed frequencies are assigned to various vibration modes on the basis of the infrared intensity,and the assignment of fundamental vibration frequencies is in good agreement with the experi-mental data.It provides a new optimal dissociation path,and enriches the spectra information of cyclic isomers for α-CHD.关键词
α-CHD/密度泛函理论/光解离/异构体/红外光谱Key words
α-Cyclohexanedione/Density functional theory/Photodissociation/Isomer/Infrared spectrum分类
化学化工引用本文复制引用
杨雪,张跃,赵国明,解玉鹏..基态α-环己二酮最优解离路径中环状异构体的红外光谱分析[J].原子与分子物理学报,2021,38(5):8-16,9.基金项目
国家自然科学基金(11904126 （）
11447194) （）
吉林省教育厅科技项目(JJKH20190832KJ) （JJKH20190832KJ）
吉林市科技创新发展规划项目(201831777) （201831777）
