| 氢化可的松和表氢化可的松的密度泛函理论研究 |
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| 引用本文： | 曾玉香,王超,王炳强.氢化可的松和表氢化可的松的密度泛函理论研究[J].化学研究,2011,22(4):77-83. |
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| 作者姓名： | 曾玉香 王超 王炳强 |
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| 作者单位： | 1. 天津渤海职业技术学院环境工程系,天津,300402
2. 天津市环境保护科学研究院,天津,300191 |
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| 基金项目： | 天津市高等学校科技发展基金计划项目(20060218) |
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| 摘 要： | 采用密度泛函理论B3LYP/6-31G和B3LYP/6-311G*方法优化了氢化可的松和表氢化可的松的几何结构,利用优化的结构得到了氢化可的松和表氢化可的松的原子净电荷、总能量及前沿分子轨道组成.基于简谐振动分析求得了氢化可的松和表氢化可的松的红外光谱频率和强度,由统计热力学分析得到了热力学函数；进而确定了氢化可的松和...
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| 关 键 词： | 氢化可的松 表氢化可的松 异构体 密度泛函理论 |
Study of hydrocortisone and epihydrocortisone by density functional theory |
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| ZENG Yu-xiang,WANG Chao,WANG Bing-qiang.Study of hydrocortisone and epihydrocortisone by density functional theory[J].Chemical Research,2011,22(4):77-83. |
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| Authors: | ZENG Yu-xiang WANG Chao WANG Bing-qiang |
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| Institution: | ZENG Yu-xiang1,WANG Chao2,WANG Bing-qiang1(Department of Environmental Engineering,Tianjin Bohai Vocational Technical College,Tianjin 300402,China,2.Tianjin Academy of Environmental Sciences,Tianjin 300191,China) |
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| Abstract: | The geometric structures of hydrocortisone and epihydrocortisone were calculated and optimized at the B3LYP/6-31G and B3LYP/6-311G* levels of density functional theory.The atomic charges,total energies and frontier molecular orbitals of hydrocortisone and epihydrocortisone were obtained based on the optimized structure.The frequencies and intensity of the infrared spectra of hydrocortisone and epihydrocortisone were calculated based on simple harmonic vibration analysis.Besides,the thermodynamic functions o... |
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| Keywords: | hydrocortisone epihydrocortisone isomer density functional theory |
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