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本文通过CNDO/2计算研究环脲硝胺同系化合■C=O基伸缩频率与所得计算参量的关系。获得的结果是:羰基伸缩频率实验值与C=O的Mulliken键级、双原子作用能等计算值之间,存在近似的线性关系,对现有的9个文献化合物和新合成的2,4,6,8-四硝基半甘脲的~γCO和计算参量作了线性回归处理,相关系数为0.95.讨论了一些理论有机的传统观点与本文结果的关系。
In this paper, CNDO / 2 calculation of cyclic urea nitramine homologous compound ■ C = O group stretching frequency and the relationship between the calculated parameters. The obtained results are: there is an approximate linear relationship between experimental values of carbonyl stretching frequency and calculated values of Mulliken bond, diatomic energy of C = O, etc. The existing nine literature compounds and newly synthesized 2,4 , 6,8-tetranitrophenyl urea and the calculated parameters of ~ γCO linear regression, the correlation coefficient of 0.95.The discussion of the relationship between the traditional view of some theoretical organic and the results of this paper.