مشخصات پژوهش

عنوان	Theoretical study on the mechanism of epoxy cured with tryptophan in the presence of 2,4,5-triphenylimidazole as a catalyst
نوع پژوهش	مقاله چاپ شده
کلیدواژه‌ها	Density functional theory Epoxy resin Tryptophan DMOL3 Curing
چکیده	The mechanism of the curing reaction between ethylene oxide as a typical epoxy function and tryptophan as an environmentally friendly curing agent was investigated by density functional theory (DFT). A transition state was identified in order to determine the activation energy for a specific reaction. The reaction energy (DH) for different steps was calculated after optimization of the reactants and products. The Mulliken and ESP-fitted charges, molecular orbitals, and Fukui indices (f) were used to determine the reactivity of a specific atom or site. The reaction was classified in four main stages with the reaction energy of 19.71 kcal mol1.
پژوهشگران	عباسعلی رستمی (نفر سوم)، عبد اله عمرانی (نفر دوم)، احمد مطهری (نفر اول)