QUANTUM CHEMISTRY CALCULATIONS OF THE IMIDAZOLE NO SPIN PROBES

Chinese Journal of Magnetic Resonance ›› 1999, Vol. 16 ›› Issue (6): 513-520.

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QUANTUM CHEMISTRY CALCULATIONS OF THE IMIDAZOLE NO SPIN PROBES

YANG Limei¹, ZHAO Hongtao¹, LIU Li¹, YAN Dayu¹, Zhang Jianzhong¹, CONG Jianbo², SUN Cunpu²

1. Department of chemistry, Graduate school, University of Science and Technology of China, Beijing 100039;
2. Institute of Radiation Medicine, Beijing 100850

Received:1999-07-12 Revised:1999-09-15 Published:1999-12-05 Online:2018-01-13

Abstract

Abstract: A series of imidazole NO spin probes and their reaction intermediates were studied with AM1 quantum chemistry calculations. The geometrical structure, the electronic structureand the spin distribution were calculated in details. We discussed the effect of the substituenton the characters of the spin probes and the Possible reaction course of spin probes with NO theoretically.

Key words: Imidazole analogs, Nitroxyl radical, NO spin probe, ESR, Quantum chemistry AM1

YANG Limei, ZHAO Hongtao, LIU Li, YAN Dayu, Zhang Jianzhong, CONG Jianbo, SUN Cunpu. QUANTUM CHEMISTRY CALCULATIONS OF THE IMIDAZOLE NO SPIN PROBES[J]. Chinese Journal of Magnetic Resonance, 1999, 16(6): 513-520.

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QUANTUM CHEMISTRY CALCULATIONS OF THE IMIDAZOLE NO SPIN PROBES

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