Theoretical Study of EUXIT 50 KI Epoxy and its Hardener using Hyperchem-8 Program

Ahlam Mohammed Farhan, Nafeesa Jabbar Kadhim, Harith Ibrahem Jaafer


The work includes a theoretical study of the epoxy and its derivative where it was done by the program of hyperchem-8 using molecular mechanics and semi-empirical calculations. The heat of formation (ΔH○f), binding energy (ΔEb) and total energy (ΔEtot.) of the epoxy and its derivative were calculated using the PM3 method at 298 K. Also, PM3 was used to evaluate the bond length and vibrational spectra of epoxy (A1) and epoxy with hardener complex (A2).The experimental values were compared with theoretical results that agree with those found experimentally.


Epoxy, Hardener, Computational chemistry, hyperchem-8

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