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B3LLYP/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).%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.
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