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(屈)和5-甲基(屈)终致癌物模型化合物的量子化学计算

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张大仁. (屈)和5-甲基(屈)终致癌物模型化合物的量子化学计算[J]. 环境化学, 1988, 7(3): 28-33.
引用本文: 张大仁. (屈)和5-甲基(屈)终致癌物模型化合物的量子化学计算[J]. 环境化学, 1988, 7(3): 28-33.
shu
Zhang Daren. QUANTUM CHEMISTRY COMPUTATIONS FOR MODEL MOLECULES OF THE ULTIMATE CARCIN-OGENS OF CHRYSENE AND 5-METHYLCHRYSENE[J]. Environmental Chemistry, 1988, 7(3): 28-33.
Citation: Zhang Daren. QUANTUM CHEMISTRY COMPUTATIONS FOR MODEL MOLECULES OF THE ULTIMATE CARCIN-OGENS OF CHRYSENE AND 5-METHYLCHRYSENE[J]. Environmental Chemistry, 1988, 7(3): 28-33.
shu

(屈)和5-甲基(屈)终致癌物模型化合物的量子化学计算

  • 1.

    中国科学院生态环境中心

QUANTUM CHEMISTRY COMPUTATIONS FOR MODEL MOLECULES OF THE ULTIMATE CARCIN-OGENS OF CHRYSENE AND 5-METHYLCHRYSENE

  • 1.

    Research Center for Eco-Environmental Sciences, Academia Sinica

  • 摘要: (艹屈)和5-甲基(艹屈)的代谢终致癌物(二醇环氧物)的模型化合物的量子化学从头计算表明,由于弯区甲基的影响,使5-甲基(艹屈)的二醇环氧物的偶板矩和最低空轨道系数有利于环氧环发生亲核反应,同时其环氧电子密度的增加有利于H+催化发生作用。这些都促进了5-甲基(艹屈)二醇环氧物与DNA的反应,从而增加了5-甲基(艹屈)的致癌性。
    Abstract: The model molecules of metabolic ultimate carcinogens(diol-epoxides) of chrysene and 5-methylchrysene Were calculated with ab initio method. The results showed that due to the effect of a bay region methyl group, the dip-ole moment and coefficient of the LUMO for diol-epoxide of 5-methylchrysene are more favourable to the reaction of the epoxy group with a nucleo-philic site of DNA. Moreover, an increase in electron density of epoxy ring promotes the effect of H+ catalysis. Accordingly, the carcinogenicity of 5-methylchrysene is enhanced.
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  • 收稿日期:  1987-04-01
张大仁. (屈)和5-甲基(屈)终致癌物模型化合物的量子化学计算[J]. 环境化学, 1988, 7(3): 28-33.
引用本文: 张大仁. (屈)和5-甲基(屈)终致癌物模型化合物的量子化学计算[J]. 环境化学, 1988, 7(3): 28-33.
shu
Zhang Daren. QUANTUM CHEMISTRY COMPUTATIONS FOR MODEL MOLECULES OF THE ULTIMATE CARCIN-OGENS OF CHRYSENE AND 5-METHYLCHRYSENE[J]. Environmental Chemistry, 1988, 7(3): 28-33.
Citation: Zhang Daren. QUANTUM CHEMISTRY COMPUTATIONS FOR MODEL MOLECULES OF THE ULTIMATE CARCIN-OGENS OF CHRYSENE AND 5-METHYLCHRYSENE[J]. Environmental Chemistry, 1988, 7(3): 28-33.
shu

(屈)和5-甲基(屈)终致癌物模型化合物的量子化学计算

  • 1. 中国科学院生态环境中心
  • 收稿日期:  1987-04-01

摘要: (艹屈)和5-甲基(艹屈)的代谢终致癌物(二醇环氧物)的模型化合物的量子化学从头计算表明,由于弯区甲基的影响,使5-甲基(艹屈)的二醇环氧物的偶板矩和最低空轨道系数有利于环氧环发生亲核反应,同时其环氧电子密度的增加有利于H+催化发生作用。这些都促进了5-甲基(艹屈)二醇环氧物与DNA的反应,从而增加了5-甲基(艹屈)的致癌性。

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