一种高山红景天成分结构和性质的理论研究.pdfVIP

Theoretical Study on the Structure and Property of A Compound from Medicine Rhodiola Sachalinensis A. Bor Su Xinfang a, Cheng Xinlu a ?，Yang XiangDong a a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China, E-mail: Chengxl@scu.edu.cn. 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 298.2 to 1500 K have been obtained. Keywords Rhodiola sachalinensis A. Bor, density functional theory (DFT), molecular geometry, solvent effect, IR spectrum, thermodynamic property 一种高山红景天成分结构和性质的理论研究 苏欣纺，程新路，杨向东 ? Corresponding author. Tel.: +86 28 四川大学原子与分子物理研究所，四川 成都 610065， 邮箱: Chengxl@scu.edu.cn. 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* 水平下全优化计算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298～1500 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; 密度泛函理论; 几何构型; 溶剂化作用; 红外光谱; 热力学性质 Rhodiola sachalinensis A. Bor is a perennial herbaceous plant, belonging to Crassulaceae and distributed in the frigid zone on the east of Russia and northe