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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
  • ISSN号：1000-0364
  • 期刊名称：《原子与分子物理学报》
  • 时间：0
  • 分类：O561.1[理学—原子与分子物理;理学—物理]
  • 作者机构：[1]四川大学原子与分子物理研究所,成都610065
  • 相关基金：国家自然科学基金和中物院联合基金（10676025）
作者： 苏欣纺[1], 程新路[1], 王家峰[1], 董芳芳[1]
关键词： 高山红景天, 溶剂化作用, 红外光谱, 热力学性质, Rhodiola sachalinensis A. Bor, solvent effect, IR spectrum, thermodynamic property
中文摘要：

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）.

英文摘要：

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 Onsadger 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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期刊信息
  • 《原子与分子物理学报》
  • 北大核心期刊（2011版）
  • 主管单位:四川省科学技术协会
  • 主办单位:中国物理学会 原子与分子物理专业委员会 四川省物理学会 四川大学
  • 主编：芶清泉
  • 地址：成都市一环路南一段24号
  • 邮编：610065
  • 邮箱：yzyf@chinajournal.net.cn
  • 电话：028-85405516
  • 国际标准刊号：ISSN：1000-0364
  • 国内统一刊号：ISSN：51-1199/O4
  • 邮发代号:62-54
  • 获奖情况:
  • 四川省高等学校优秀期刊,四川省科技期刊优秀期刊
  • 国内外数据库收录:
  • 美国化学文摘（网络版）,日本日本科学技术振兴机构数据库,中国北大核心期刊（2004版）,中国北大核心期刊（2008版）,中国北大核心期刊（2011版）,中国北大核心期刊（2014版）,英国英国皇家化学学会文摘,中国北大核心期刊（2000版）
  • 被引量:4084