中国科学院昆明植物研究所机构知识库
Advanced  
KIB OpenIR  > 植物化学与西部植物资源持续利用国家重点实验室  > 期刊论文
题名: Matrix model to predict specific optical rotations of acyclic chiral molecules
作者: Zhu, Hua-Jie; Ren, Jie; Pittman, Charles U., Jr.
刊名: TETRAHEDRON
关键词: matrix ; determinant ; optical rotation ; B3LYP
英文摘要: This paper constructs a new matrix model to analyze the relationship of the stereogenic center and its substituents to the specific optical rotation. The variables used as matrix elements include (1) the substituents' comprehensive masses (m), (2) radii (r), (3) symmetries (s), and (4) the electronegativities (chi) of the atoms or groups which are bound to the stereogenic center. Solution of the matrix determinants was postulated to give scalar numbers proportional to the magnitudes of the specific rotations of the molecules being considered. A total of 94 example calculations were performed to predict the relative magnitude and direction of rotation at the sodium D line. Only two calculations failed to predict the correct direction of rotation and this occurred only when their optical rotation values were less than 0.01 degrees. The B3LYP functional at the aug-cc-pVDZ basis set level was also used to compute the optical rotations of the 66 example chiral molecules whose geometries were previously obtained at the B3LYP/6-31G(d) level. The expected successful predictions for these acydic molecules' optical rotation values did not appear. Overall, the matrix model is one approach to understand the optical rotation. (c) 2006 Elsevier Ltd. All rights reserved.
出版日期: 2007-03-05
卷号: 63, 期号:10, 页码:2292-2314
DOI标识: 10.1016/j.tet.2006.12.061
语种: 英语
收录类别: SCI
学科分类: Chemistry, Organic
ISSN号: 0040-4020
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.kib.ac.cn/handle/151853/2969
Appears in Collections:植物化学与西部植物资源持续利用国家重点实验室_期刊论文

Files in This Item: Download All
File Name/ File Size Content Type Version Access License
201109200030.pdf(1807KB)----开放获取--View Download

作者单位: 1.Chinese Acad Sci, Kunming Inst Bot, Organ Synth & Nat Prod Lab, Kunming 650204, Yunnan, Peoples R China
2.Mississippi State Univ, Dept Chem, Mississippi State, MS 39762 USA

Recommended Citation:
Zhu, HJ; Ren, J; Pittman, CU.Matrix model to predict specific optical rotations of acyclic chiral molecules,TETRAHEDRON,2007,63(10):2292-2314
Service
Recommend this item
Sava as my favorate item
Show this item's statistics
Export Endnote File
Google Scholar
Similar articles in Google Scholar
[Zhu, Hua-Jie]'s Articles
[Ren, Jie]'s Articles
[Pittman, Charles U., Jr.]'s Articles
CSDL cross search
Similar articles in CSDL Cross Search
[Zhu, Hua-Jie]‘s Articles
[Ren, Jie]‘s Articles
[Pittman, Charles U., Jr.]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
Add to CiteULike Add to Connotea Add to Del.icio.us Add to Digg Add to Reddit
文件名: 201109200030.pdf
格式: Adobe PDF
此文件暂不支持浏览
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

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

 

 

Valid XHTML 1.0!
Copyright © 2007-2017  中国科学院昆明植物研究所 - Feedback
Powered by CSpace