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阳离子存在下亚硝基脲分解的从头算研究。

Ab initio studies of the decomposition of nitrosourea in the presence of cations.

作者信息

Sapse A M, Allen E B, Fugler-Domenico L

机构信息

City University of New York, Graduate Center, New York 10019.

出版信息

Cancer Invest. 1987;5(6):559-66. doi: 10.3109/07357908709020316.

DOI:10.3109/07357908709020316
PMID:2832037
Abstract

Self-consistent (Hartree-Fock) calculations of the process of decomposition of protonated and lithiated syn-N-nitrosourea show that the presence of cations perturbs the electron distribution significantly. The decomposition of nitrosourea is facilitated when a proton or lithium ion is positioned at the oxygen of the nitroso group. These results may suggest clinical experimentation with nitrosoureas used in conjunction with lithium salts.

摘要

对质子化和锂化顺式-N-亚硝基脲分解过程进行自洽(哈特里-福克)计算表明,阳离子的存在会显著扰乱电子分布。当质子或锂离子位于亚硝基的氧原子处时,亚硝基脲的分解会更容易。这些结果可能意味着要对与锂盐联合使用的亚硝基脲进行临床试验。

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Ab initio studies of the decomposition of nitrosourea in the presence of cations.阳离子存在下亚硝基脲分解的从头算研究。
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