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高山红景天中C24H30O8成分结构和性质的密度泛函研究
引用本文:苏欣纺,程新路,王家峰,董芳芳.高山红景天中C24H30O8成分结构和性质的密度泛函研究[J].原子与分子物理学报,2007,24(2):263-267.
作者姓名:苏欣纺  程新路  王家峰  董芳芳
作者单位:四川大学原子与分子物理研究所,成都,610065
基金项目:国家自然科学基金和中物院联合基金
摘    要:高山红景天系景天科红景天属草本植物,因其较好的疗效在医学上广泛应用.C24H30O8是一种从高山红景天中提取并已确认其结构的新的化合物.采用密度泛函理论(DFT)方法,在B3LYP/6-31G*水平下全优化得到了该化合物的分子几何构型和电子结构;依据Onsager自恰反应场(SCRF)模型考察了其在氯仿、丙酮、二甲亚砜及水等溶剂中的溶剂化作用;基于气相优化结构进行了B3LYP/6-31G*振动分析,用0.9613校正后的主要红外光谱与实验符合得很好.进一步按照统计力学原理求得了298~1000 K温度范围内该化合物的标准热力学函数(焓,熵,热容).

关 键 词:高山红景天  溶剂化作用  红外光谱  热力学性质
文章编号:1000-0364(2007)02-0263-05
收稿时间:2006/10/15
修稿时间:2006-10-18

Density functional studies on the structure and property of C24H30O8 molecule from medicine Rhodiola sachalinensis A. Bor
SU Xin-fang,CHENG Xin-lu,WANG Jia-feng,DONG Fang-fang.Density functional studies on the structure and property of C24H30O8 molecule from medicine Rhodiola sachalinensis A. Bor[J].Journal of Atomic and Molecular Physics,2007,24(2):263-267.
Authors:SU Xin-fang  CHENG Xin-lu  WANG Jia-feng  DONG Fang-fang
Institution:Institute of Atornic and Molecular Physics,Sichuan University, Chengdu 610065, China
Abstract:C24H30O8 is a new compound,the molecular structure of which has been determined and may be extracted from Rhodiola sachalinensis A.Bor,a plant belonging to Crassulaceae and a widely used medicinal herb due to its nice curative effect.In this work,a full optimal calculation on the molecular geometry and electronic structure of C24H30O8 has been performed using density functional theory(DFT) methods at B3LYP/6-31G* level.The solvent effects of C24H30O8 have also been investigated based on Onsager self-consistent reaction field(SCRF) model in chloroform,acetone,DMSO and water.On the basis of optimized geometry in gas phase the vibration analysis is carried out and the IR principle peaks scaled by 0.9613 are in good agreement with experimental.Furthermore,based on the statistical thermodynamic theory,the standard thermodynamic parameters(enthalpy,entropy and heat capacity) for C24H30O8 from 298 to 1000 K have been obtained.
Keywords:Rhodiola sachalinensis A  Bor  solvent effect  IR spectrum  thermodynamic property
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