پديدآورندگان :
Mehranfar Aliyeh mehranfar.aliyeh@stu.um.ac.ir Department of Chemistry, Faculty of Sciences, Ferdowsi University of Mashhad, Mashhad, Iran; , Izadyar Mohammad izadyar@um.ac.ir Department of Chemistry, Faculty of Sciences, Ferdowsi University of Mashhad, Mashhad, Iran; , Khavani Mohammad Department of Chemistry, Faculty of Sciences, Ferdowsi University of Mashhad, Mashhad, Iran
كليدواژه :
Dimerization of Cyclopentadiene , Diels , Alder reactions , Kinetic , Alcohol effect
چكيده فارسي :
The molecular geometry and normal mode vibrational frequencies and natural bond orbital analysis on the dimerization of cyclopentadiene were evaluated by density functional theory. The solvent effect on the reaction path has been considered via the conductor-like polarizable continuum model. Our results showed that 1-butanol is a better solvent among the studied alcohols because of the longest length of the carbon chain. Natural bond orbital analysis confirmed an effective electron transfer from the reactant to the dimer.
