Determining the absolute configuration of benzopyrenomycin by optical rotation, electronic circular dichroism, and population analysis of different conformations via DFT methods and experiments
Li, Qing-Ming1,2; Ren, Jie1,2; Zhou, Bei-Dou2; Bai, Bing2; Liu, Xin-Chun3; Wen, Meng-Liang4; Zhu, Hua-Jie1,2
Corresponding AuthorLiu, XC (reprint author), Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China. ; zhuhuajie@hotmail.com
2013-04-08
Source PublicationTETRAHEDRON
ISSN0040-4020
Volume69Issue:14Pages:3067-3074
AbstractIn this work, we have studied the absolute configuration of benzopyrenomycin using different density functional theory (DFT) methods, such as optical rotation (OR), electronic circular dichroism (ECD), and conformation distribution analysis for three kinds of Mosher esters at different levels, e.g., B3LYP/6-31G(d), B3LYP/6-311+G(d), and B3LYP/6-311++G(2d,p) in the gas phase and in solution, respectively. Careful investigations for different chiral Mosher esters using DFT theory exhibited the application conditions for certain chiral molecules in absolute configuration determination. Benzopyrenomycin possesses a unique benzo[a]pyrene-type skeleton and shows strong cytotoxicity against various tumor-cell lines. (C) 2013 Elsevier Ltd. All rights reserved.
KeywordAbsolute Configuration Assignment Dft Computation Optical Rotation Electronic Circular Dichroism Conformational Analysis
Subject AreaChemistry
Indexed BySCI
Language英语
WOS Research AreaChemistry
WOS SubjectChemistry, Organic
WOS IDWOS:000316516500025
Citation statistics
Document Type期刊论文
Identifierhttp://ir.kib.ac.cn/handle/151853/16439
Collection植物化学与西部植物资源持续利用国家重点实验室
Affiliation1.Hebei Univ, Minist Educ, Key Lab Med Chem & Mol Diag, Coll Life Sci, Baoding 071002, Peoples R China
2.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources West Ch, Kunming 650204, Peoples R China
3.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China
4.Yunnan Univ, Minist Educ, Key Lab Med Chem Nat Resources, Kunming, Peoples R China
Recommended Citation
GB/T 7714
Li, Qing-Ming,Ren, Jie,Zhou, Bei-Dou,et al. Determining the absolute configuration of benzopyrenomycin by optical rotation, electronic circular dichroism, and population analysis of different conformations via DFT methods and experiments[J]. TETRAHEDRON,2013,69(14):3067-3074.
APA Li, Qing-Ming.,Ren, Jie.,Zhou, Bei-Dou.,Bai, Bing.,Liu, Xin-Chun.,...&Zhu, Hua-Jie.(2013).Determining the absolute configuration of benzopyrenomycin by optical rotation, electronic circular dichroism, and population analysis of different conformations via DFT methods and experiments.TETRAHEDRON,69(14),3067-3074.
MLA Li, Qing-Ming,et al."Determining the absolute configuration of benzopyrenomycin by optical rotation, electronic circular dichroism, and population analysis of different conformations via DFT methods and experiments".TETRAHEDRON 69.14(2013):3067-3074.
Files in This Item:
File Name/Size DocType Version Access License
Li-2013-Determining (969KB) 开放获取--View Download
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Li, Qing-Ming]'s Articles
[Ren, Jie]'s Articles
[Zhou, Bei-Dou]'s Articles
Baidu academic
Similar articles in Baidu academic
[Li, Qing-Ming]'s Articles
[Ren, Jie]'s Articles
[Zhou, Bei-Dou]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Li, Qing-Ming]'s Articles
[Ren, Jie]'s Articles
[Zhou, Bei-Dou]'s Articles
Terms of Use
No data!
Social Bookmark/Share
File name: Li-2013-Determining the abso.pdf
Format: Adobe PDF
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.