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在前文工作的基础上,本文利用CNDO/2分子轨道方法和自然杂化轨道方法,给出了计算一些化合物中碳—碳单键和碳—碳多重键的核自旋偶合常数~1J13的线性关系式。对32种不同碳—碳键偶合常数的计算结果表明,计算值与已知实验值相吻合。本文还对计算结果及影响偶合常数的因素作了相应的讨论。
Based on the previous work, the CNDO / 2 molecular orbital method and the natural hybrid orbital method are used to calculate the linearity of the nuclear spin coupling constant ~ 1J13 of carbon-carbon single bonds and carbon-carbon multiple bonds in some compounds Relationship. The calculation results of the coupling constants of 32 different carbon-carbon bonds show that the calculated values agree well with the known experimental values. The paper also discusses the calculation results and the factors that affect the coupling constant.