Application of Thermal Cracking Mechanism of Chrysene Molecule Using Density Functional Theory  

作　　者：M.A. Shanshal Q.A.Yousif 

机构地区：[1]Department of Chemistry, College of Science, Baghdad University, Baghdad, Iraq [2]Department of Chemistry, College of Science, AI-Qadissya University, Al-Qadissya, Iraq

出　　处：《Journal of Chemistry and Chemical Engineering》2013年第1期1-5,共5页化学与化工（英文版）

摘　　要：Density functional theory calculations were carried out to study the thermal cracking for chrysene molecule to estimate the bond energies for breaking C 10b-C 11, C 11-H 11 and C4a-C 12a bonds as well as the activation energies. It was found that for C 10b-C 11 C11-HI 1 and C4a-C12a reactions, it is often possible to identify one pathway for bond breakage through the singlet or triplet states. Thus, the C 11-H11 and C11-C10b bonds ruptured in triplet state whilst the C12a-C4a in singlet state. Also, it was fond that the activation energy value for C4a-C12a bond breakage is lower than required for C10b-C11 and C11-H11 bonds that enquired the C4a-C12a bond ＂bridge bond＂ is a weaker and ruptured firstly in thermal cracking process. It seems that the characteristic planarity for polyaromatic hydrocarbons is an important factor to acquire the molecule structure the required stability along the reaction paths as well as the full octet rule and Clar＇s n-sextet structure, especially when chrysene molecular lose the property of planarity. The atomic charges supported the observation that the breaking bonds C10b-C11, CI1-H11 and C4a-C12a in triplet or singlet states. The configurations in transition state and the conformation for the end products reaction were explained and discussed.

关 键 词：DFT CHRYSENE thermal cracking C-C rupture C-H rupture 

分 类 号：O641.121[理学—物理化学] O561.1[理学—化学]