Supplementary data for the quantum chemical calculation of free radical substitution reaction mechanism of camptothecin

• Published in: Data in brief 2018-08, Vol.19, p.2305-2310
• Main Authors: Dai, Yujie, Hua, Qingyuan, Ling, Jun, Shao, Chunfu, Zhong, Cheng, Zhang, Xiuli, Hu, Yanying, Zhang, Liming, Liu, Yaotian
• Format: Article
• Language: English
• Subjects: Chemistry
• ISSN: 2352-3409; 2352-3409
• DOI: 10.1016/j.dib.2018.07.004

This data article contains the truncated view of the transition states for methyl radical attacking camptothecin at the site of 9, 10, 11, 12 and 14 in acidic conditions obtained from quantum computation of Gaussian 09 with B3LYP/6–31+G(d,p) level, also the truncated view of transition states for H abstraction by singlet O2 from sites of 9, 10, 11 and 12 of the intermediates of methyl combination with camptothecin and that by triplet O2 from site 9 of the intermediate of methyl combination with camptothecin in acidic condition are included. The corresponding parameters of reaction rate constant calculation for the formation of methyl radical from acetaldehyde, the first and second step of radical substitution of camptothecin under acidic conditions are listed. The data of the basic parameters for the computation of the total energy of the spin-projection of singlet oxygen, and the S2 values for the reactants, transition states and intermediates in the free radical substitution reaction of camptothecin are also included.