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

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.