Semi-empirical MO study of the size dependence of the melting point for cycloalkanes “C_nH_2n”

Abstract

Cycloalkanes “C_nH_2n” are typical hydrocarbon compounds, which have one or more rings of carbon atoms in their structure. The melting point (m.p.), the representative physical properties, of cycloalkane having one ring is found to strongly depend on the number of carbon atoms; the m.p. increases as the cycloalkane-size increases and has local minima at n = 5, 7, 9, 11 and 13. In the present study, semi-empirical MO calculation “Winmostar” was used to calculate the stable structure of cycloalkane. It was revealed to relate strongly the m.p. of cycloalkanes with their molecular symmetry.