通过X射线衍射、核磁共振和分子建模对6-氨基-4-甲基氨基-5-亚硝基嘧啶的结构进行研究。
Investigation of the structure of 6-amino-4-methylamino-5-nitrosopyrimidine by X-ray diffraction, NMR and molecular modeling.
作者信息
Urbelis Gintaras, Susvilo Inga, Tumkevicius Sigitas
机构信息
Department of Organic Chemistry, Faculty of Chemistry, Vilnius University, Naugarduko 24, LT-03325, Vilnius, Lithuania.
出版信息
J Mol Model. 2007 Jan;13(1):219-24. doi: 10.1007/s00894-006-0155-6. Epub 2006 Sep 20.
PMID:17024404
Abstract
The structure of 6-amino-4-methylamino-5-nitrosopyrimidine in the solid state and dimethylsulfoxide solution was investigated using single crystal X-ray diffraction and (1)H, (13)C NMR spectroscopy methods. Hartree-Fock (HF) and density functional (DFT) levels of theory were used to interpret the experimental data obtained by X-ray and NMR methods.
摘要
采用单晶X射线衍射和（1）H、（13）C核磁共振光谱法研究了6-氨基-4-甲基氨基-5-亚硝基嘧啶在固态和二甲基亚砜溶液中的结构。利用哈特里-福克（HF）和密度泛函（DFT）理论水平来解释通过X射线和核磁共振方法获得的实验数据。
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