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本文对有机化合物质谱的定量解释提出了一些新的假定,以及相应断裂机理和谱线峰高方程,采用了改进的HMO和图论方法计算了分子离子和其各种碎片的π电子能量以及分子离子中各原子核间的超离位度。定量解释了苯甲醛、3-苯丙烯-[2]-醛、5-苯戊二烯-[2,4]-醛、7-苯庚三烯-[2,4,6]-醛、11-苯十一碳五烯-[2,4,6,8,10]-醛等五个芳香共轭烯醛化合物的质谱,理论计算的峰高值与实验结果符合得较好,各谱线峰高方程的相关系数都在0.96以上,为今后质谱学的定量计算,提供了一种新的途径。
In this paper, some new hypotheses were proposed for the quantitative interpretation of mass spectra of organic compounds, as well as the corresponding fracture mechanism and peak height-height equation. The improved HMO and graph theory were used to calculate the π electron energies and molecular The degree of dissociation between nuclei in ions. Benzaldehyde, 3-phenylpropyl- [2] -aldehyde, 5-phenylpentadiene- [2,4] -aldehyde, 7-benzeneheptatrien- [2,4,6] - benzene elepentadetraene- [2,4,6,8,10] - aldehydes and other five aromatic conjugated alkenal compounds mass spectrum, the theoretical peak height and the experimental results in good agreement, the line The correlation coefficient of peak height equation is above 0.96, which provides a new way for quantitative calculation of mass spectrometry in the future.