pH自旋探针分子的ESR波谱性质和量子化学研究-pH自旋探针应用研究之二

波谱学杂志 ›› 1997, Vol. 14 ›› Issue (5): 393-402.

pH自旋探针分子的ESR波谱性质和量子化学研究-pH自旋探针应用研究之二

赵洪涛¹, 刘利¹, 郭玲¹, 张建中¹, 丛建波², 孙存普²

1 中国科学技术大学研究生院化学部, 北京 100039;
2 军事医学科学院二所, 北京 100850

收稿日期:1997-04-15 修回日期:1997-06-16 出版日期:1997-10-05 发布日期:2018-01-22
作者简介:赵洪涛,男,26岁,硕士研究生
基金资助:
国家自然科学基金资助项目

THE ESR SPECTRUM CHARACTERISTIC OF THE pH SPIN PROBE AND QUANTUM CHEMISTRY CALCULATIONS-The Application Research of pH Spin Probes Ⅱ

Zhao Hongtao¹, Liu Li¹, Guo Ling¹, Zhang JianZhong¹, Cong Jianbo², Sun Cunpu²

1 Department of Chemistry, Graduate School, University of Sciences and Technology of China, Beijing 100039;
2 Institute of Radiation Medicine, Beijing 100850

Received:1997-04-15 Revised:1997-06-16 Online:1997-10-05 Published:2018-01-22

摘要/Abstract

摘要： 系统研究了咪唑类氮氧自由基作为pH自旋探针的ESR波谱特性.用量子化学方法AM1研究了pH自旋探针分子的几何结构、电子结构及电子自旋密度分布.a_N理论值与实验结果基本一致.得到了pk_a值与电子密度关系曲线.指出了它们在生命科学中的应用前景.

关键词: 咪唑类氮氧自由基, pH自旋探针, AM1计算

Abstract: The ESR spectrum characteristic of imidazoline nitroxide radicals as pH spin probes were studied.A detailed investigation of the geometrical structure, electronic structure and spin density distribution of pH spin probes was made with AM1 quantum chemistry calculations. The a_N of pH spin probes was calculated, it is consistent with the experimental value within the experimental errors. The relationship curve of pk_a. with electron density was obtained. The application of imidazoline nitroxide radicals as the pH probe in examining the PH of the organism was also discussed.

Key words: Imidazoline nitroxide radicals, pH spin probes, Quantum chemistry AM1

赵洪涛, 刘利, 郭玲, 张建中, 丛建波, 孙存普. pH自旋探针分子的ESR波谱性质和量子化学研究-pH自旋探针应用研究之二[J]. 波谱学杂志, 1997, 14(5): 393-402.

Zhao Hongtao, Liu Li, Guo Ling, Zhang JianZhong, Cong Jianbo, Sun Cunpu. THE ESR SPECTRUM CHARACTERISTIC OF THE pH SPIN PROBE AND QUANTUM CHEMISTRY CALCULATIONS-The Application Research of pH Spin Probes Ⅱ[J]. Chinese Journal of Magnetic Resonance, 1997, 14(5): 393-402.

[1]	杨立梅, 赵洪涛, 刘利, 颜达予, 张建中, 丛建波, 孙存普. 咪唑类NO自旋探针的量子化学研究[J]. 波谱学杂志, 1999, 16(6): 513-520.
[2]	刘利, 赵洪涛, 马耀, 张建中, 丛建波, 孙存谱. 咪唑类氮氧自由基的ESR波谱的酸度相关性-pH自旋探针应用研究之一[J]. 波谱学杂志, 1997, 14(2): 173-178.