Study of solvents effect on distribution of configurational and conformational isomers of apo-tirucallol theoretically and experimentally

doi:10.1016/j.theochem.2008.09.006

CORC > 昆明植物研究所 > 中国科学院昆明植物研究所 > 植物化学与西部植物资源持续利用国家重点实验室

	Study of solvents effect on distribution of configurational and conformational isomers of apo-tirucallol theoretically and experimentally
	Ren, Jie; Cai, Xiang-Hai; Fan, Hua-Fang; Cao, Jin-Xing; Liao, Tou-Geng; Luo, Xiao-Dong; Zhu, Hua-Jie
刊名	JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
	2008-12-15
卷号	870 期号:1-3 页码:72-76
关键词	Apo-tirucallol Derivatives B3lyp Mp2 Configurational Isomer Distribution
ISSN号	0166-1280
DOI	10.1016/j.theochem.2008.09.006
文献子类	Article
英文摘要	(2S,3R)-2-(2-Hydroxypropan-2-yl)-5-methyltetrahydro-2H-pyran-2,3-diol and its configurational isomer (2R,3R)-2-(2-hydroxypropan-2-yl)-5-methyltetrahydro-2H-pyran-2,3-diol were used in the distribution analyses of configurational and conformational isomers for the identification of 1 alpha,7 alpha-diacetoxyl-17 alpha-20S-21,24-epoxy-apo-tirucall-14-ene-3 alpha,23R,24S,25-tetraol in methanol, chloroform and acetone solvents, respectively. The geometries of configurational and the corresponding conformational isomers were optimized through B3LYP/6-31G(d) and MP2/6-311+G(d) tests in the gas phase and in the three solvents, respectively. PCM and CPCM models were used, respectively. Distributions of different isomers in the three solvents were finally examined by (1)H NMR spectra. Two computational methods were found to give the good predictions of distribution of the configurational and conformational isomers in the three solvents. (C) 2008 Elsevier B.V. All rights reserved.
学科主题	Chemistry ; Physical
WOS关键词	DYNAMIC NMR ; PROPELLER ANTIPODES ; STEREODYNAMICS ; ENANTIOMERS ; STEREOMUTATION ; ROTATION ; ENANTIOSEPARATION ; ISOMERIZATION ; ATROPISOMERS ; PREFERENCES
WOS研究方向	Chemistry
语种	英语
WOS记录号	WOS:000262021700012
资助机构	NSFC [30770235]; CAS [YZ-06-01]; Yunnan University
公开日期	2011-11-24
内容类型	期刊论文
源URL	[http://ir.kib.ac.cn:8080/handle/151853/1761]
专题	昆明植物研究所_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	Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources W China, Organ Synth & Nat Prod Lab, Kunming 650204, Yunnan Province, Peoples R China
推荐引用方式 GB/T 7714	Ren, Jie,Cai, Xiang-Hai,Fan, Hua-Fang,et al. Study of solvents effect on distribution of configurational and conformational isomers of apo-tirucallol theoretically and experimentally[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2008,870(1-3):72-76.
APA	Ren, Jie.,Cai, Xiang-Hai.,Fan, Hua-Fang.,Cao, Jin-Xing.,Liao, Tou-Geng.,...&Zhu, Hua-Jie.(2008).Study of solvents effect on distribution of configurational and conformational isomers of apo-tirucallol theoretically and experimentally.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,870(1-3),72-76.
MLA	Ren, Jie,et al."Study of solvents effect on distribution of configurational and conformational isomers of apo-tirucallol theoretically and experimentally".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 870.1-3(2008):72-76.