QSPR analysis on the cis-trans isomerism of alkenes based on molecular structure matrix
Liu Xin-hu · Journal of Shandong University · 2014
The structure matrix of the cis-trans isomerism of alkenes was constructed by reference to the theory of distance matrix and adjacency matrix,the mathematical model was constructed based on norm of row vector and column vector of the molecular structure matrixes,and then chromatographic retention index,boiling point,density,refractive index and molar refractive index of the cis-trans isomerism of alkenes were predicted using the mathematical model. The prediction results are better than other literature. The structure matrix can effectively distinguish between the cis-and the trans-form of alkenes,and has clear physical meaning. The model was tested by LOO cross validation and random sampling prediction,the results show that the model has good stability and strong prediction ability. This paper provides a new idea and new method for QSPR study of the cis-trans isomerism of alkenes.