Quantum-chemical calculations of the methylation of hydroxamic and thiohydroxamic acids with diazomethane

Chung Yu Yang, Hui Lung Chen, Jia Jen Ho

研究成果: 雜誌貢獻文章

1 引文 斯高帕斯(Scopus)

摘要

We made calculations about the methylation of both hydroxamic and thiohydroxamic acids with CH2N2. The potential-energy surfaces of several proposed pathways leading to possible site-selective products (N-methylated and O-methylated hydroximates) are presented. Our results agree satisfactorily with an experimental observation by Liguori et al. who found site selectivity in the formation of dimethylated products. Simultaneous deprotonation and methylation occurs in both forms (E and Z) of hydroxamic acid and thiohydroxamic acid, and the net energy barrier via this pathway is the smallest. In most corresponding processes the energy barriers are smaller for thiohydroxamic acid, and the Z-form has an energy barrier smaller than that of the E-form in both hydroxamic and thiohydroxamic acids.

原文英語
頁(從 - 到)27-34
頁數8
期刊Journal of Molecular Structure: THEOCHEM
778
發行號1-3
DOIs
出版狀態已發佈 - 2006 十二月 11

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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