A Quantum Chemical Study of Chemical lonization of N-Nitrosodimethylamine (NDMA )

Abstract

Abstract: In this paper the structure and properties of N-nitrosodimethylamine(NDMA) were studied by means of chemical ionization mass spectrometry(CIMS) and quantum chemical calculation. The protonated dimer ion of NDMAis observed and the geometries of the corresponding ions are optimized by using CNDO/2 method in the CIMS. The forming pathway and broken bond mechanism of protonated ions were explained theoretically. We have also analyzed the electrostatic potentials of NDMAand (NDMA)H⁺ as well as tried to explain the carcinogenic machanicm.

Key words: Chemical ionization mass spectrometry, Quantum Chemical calculation, N-nitrosodimethy-lamine(NDMA)

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Guo Chunxiao, Meng Qingbo, Liu Shuying. A Quantum Chemical Study of Chemical lonization of N-Nitrosodimethylamine (NDMA )[J]. Chem. J. Chinese Universities, 1990, 11(7): 715.

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A Quantum Chemical Study of Chemical lonization of N-Nitrosodimethylamine (NDMA )

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