Calculation the thermodynamic parameters of some imidazolidin-2,5-diones by using DFT method
محورهای موضوعی : Journal of Chemical Reactivity and Synthesis
Farideh Khatib
1
(Science and Research Branch Khuzestan University, Ahvaz, Iran)
Asadollah Farhadi
2
(Faculty of Science, University of Petroleum Technology Ahwaz, 61981-44471, Ahwaz Iran)
کلید واژه: Thermodynamic, Substitution, density functional theory, Imidazolidin-2, 5-dione,
چکیده مقاله :
The aim of present studies is to focus on the structural optimization and thermodynamic properties of some 4-aryl-imidazolidin-2,5-diones (IMs) by using density functional theory (DFT). The collected data showed that the substitution on the aryl ring can be effective on the thermodynamic properties.
