单炔烃结构性能关系的理论探讨——加和型性能

Theoretical Study on the Structure Property Relationships of Alkynes—Additive Properties

根据分子结构的特点,首次用图论方法探讨了炔烃的加和型性能与其分子结构之间的关系。并提出了一个具有一定结构基础的定量关系。对炔烃摩尔体积、摩尔折射度、燃烧热、生成热等的计算结果表明,计算值与实验值之间的一致性令人满意。

The relationship between the additive property of alkynes and its molecular structure was studied systematically in this paper For the first time, based on the characteristics of molecular structure by using the graph theory. A quantitative relation was developed which can be used to predict the additive properties of alkynes P=A_0+A_1N+A_2exp(-λW_K^(2/3))+A_3P_3+A_4P where Pis the additive property, λ and A_i(i=0-4) are constants with the property of P, N, W_K, P_3 and Sare respectively the first-order, second-order, third-order and Fourth-order structural information indexes defined in this paper.The results calculated showed that the predicted values agreed with the experimental values satisfactorily.