| 2，6-二巯基嘌呤分子电离势和电子亲合能的密度泛函理论研究 |
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| 引用本文： | 任宏江,刘艳,王渭娜.2，6-二巯基嘌呤分子电离势和电子亲合能的密度泛函理论研究[J].西安文理学院学报,2008,11(4):92-97. |
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| 作者姓名： | 任宏江 刘艳 王渭娜 |
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| 作者单位： | [1]西安文理学院化学系,陕西西安710065 [2]渭南师范学院化学系,陕西渭南714000 [3]陕西师范大学化学与材料科学学院,陕西西安710062 |
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| 基金项目： | 西安文理学院校科研和教改项目，渭南师范学院校级基金 |
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| 摘 要： | 采用密度泛函（DFY）B3LYP／6—311G^＊＊方法，对可能存在的33种2，6-二巯基嘌呤互变异构体在气相和水相中进行了几何构型全自由度优化，并计算出最高占据轨道能量（即HOMO能量）和最低空轨道能量（即LUMO能量）及各异构体的第一电离势、电子亲合能、最高占据轨道和最低空轨道之间的能级间隙、费米能级等参数．分析讨论了各异构体在气相和水相中的化学活性，为该分子药理活性的实验研究提供了有价值的参考信息．
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| 关 键 词： | 2 6-二巯基嘌呤 电离势 电子亲和能 能级间隙 费米能级 |
DFT Theoretical Investigation of Ionization Potential and Electron Affinity of 2,6-Dithiopurine |
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| REN Hong-Jiang,LIU Yan,WANG Wei-na.DFT Theoretical Investigation of Ionization Potential and Electron Affinity of 2,6-Dithiopurine[J].Journal of Xi‘an University of Arts & Science:Natural Science Edition,2008,11(4):92-97. |
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| Authors: | REN Hong-Jiang LIU Yan WANG Wei-na |
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| Institution: | REN Hong-Jiang, LIU Yan, WANG Wei-na (1. Department of Chemistry, Xi＇an University of Arts and Science, Xi＇an 710065 ,China; 2. Department of Chemistry, Weinan Normal University, Weinan 714000, China; 3. College of chemistry and Material Science, Shaanxi Normal University, Xi＇an 710062, China ) |
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| Abstract: | All the molecular structures of thirty-three possible 2,6-dithiopurine tantomers have been optimized by density functional theory （DFT） method at B3LYP/6 -311 G （d, p） level. The paper also calculates the HOMO and the LUMO energy, the first ionization potential, electron affinity and energy level gap between HOMO and LUMO on all the tautomers, and Fermi levels in gas phase and aqueous phase. In addition, the paper analyzes and discusses the chemical activity of various isomers in the aqueous phase and gas phase, which will explore useful reference information for this molecular pharmacology activity and experimental study. |
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| Keywords: | 2 6-dithiopurine ionization potential electron affinity level gap fermi level |
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