Determining the absolute configuration of benzopyrenomycin by optical rotation, electronic circular dichroism, and population analysis of different conformations via DFT methods and experiments

	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-Ming 1,2; Ren, Jie 1,2; Zhou, Bei-Dou 2; Bai, Bing 2; Liu, Xin-Chun 3; Wen, Meng-Liang 4; Zhu, Hua-Jie 1,2
通讯作者	Liu, XC (reprint author), Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China. ; zhuhuajie@hotmail.com
	2013-04-08
发表期刊	TETRAHEDRON
ISSN	0040-4020
卷号	69 期号:14 页码:3067-3074
摘要	In 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.
关键词	Absolute Configuration Assignment Dft Computation Optical Rotation Electronic Circular Dichroism Conformational Analysis
学科领域	Chemistry
收录类别	SCI
语种	英语
WOS记录号	WOS:000316516500025
引用统计
文献类型	期刊论文
条目标识符	http://ir.kib.ac.cn/handle/151853/16439
专题	植物化学与西部植物资源持续利用国家重点实验室
作者单位	1.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
推荐引用方式 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.

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