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  

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

作　　者：赵洪涛[1] 刘利[1] 郭玲 张建中[1] 丛建波[3] 孙存普[3] 

机构地区：[1]中国科学技术大学研究生院化学部,北京100039 [2]北京化工管理干部学院数学教研室 [3]军事医学科学院二所,北京100850

出　　处：《波谱学杂志》1997年第5期393-402,共10页Chinese Journal of Magnetic Resonance

基　　金：国家自然科学基金

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．aN理论值与实验结果基本一致．得到了pka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．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 aN of pH spin probes was calculated, it is consistent with the experimental value within the experimental errors. The relationship curve of pka. 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.

关 键 词：咪唑类 氮氧自由基 pH自旋探针 ESR 量子化学 

分 类 号：TH832.31[机械工程—仪器科学与技术] O626.23[机械工程—精密仪器及机械]