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

DOI: https://doi.org/10.18034/ajase.v5i1.75

Authors

  • Ahlam Mohammed Farhan Department of Chemistry, College of Science for Woman, University of Baghdad, IRAQ
  • Nafeesa Jabbar Kadhim Department of Chemistry, College of Science for Woman, University of Baghdad, IRAQ
  • Harith Ibrahem Jaafer Department of Physics, College of Science, University of Baghdad, IRAQ

Keywords:

Epoxy
Hardener
Computational chemistry
hyperchem-8

Abstract

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.

Downloads

Download data is not yet available.

Metrics

Metrics Loading ...

References

Amer, H. M.; Mohammed, S. H. and Hayder R. K. (2014). Diyala Journal of Engineering Sciences, 7(1): 94-108, DOI: https://doi.org/10.24237/djes.2014.07107

Coates, J. (2000). "Interpretation of Infrared Spectra, a Practical Approach." John Wiley & Sons Ltd, Chichester. DOI: https://doi.org/10.1002/9780470027318.a5606

Cook, D.B. (1998). "Hand Book of Computational Quantum Chemistry", Oxford Univ. Press, New York, pp. 14.

David, C. Y. (2001). "Computational Chemistry- A practical guide for applying real world problems." Wiley-interscience. ISBN 0-471-33368-9.

Mohammed, H. M. (2014). Journal of Thi-Qar Science, 4(3): 159-165.

Stewart, J. (1996). "Reviews in Computational Chemistry, K. B. Lipkowitz, D. B. Boyd (Eds.) ", VCH Publishers, New York, (1) 9, 72-80.

Topacli, C. And Topacli, A. (2003). Journal of Molecular Structure, 654:131-137. DOI: https://doi.org/10.1016/S0022-2860(03)00202-3

Warren, J. H. (2003). "A guide to molecular mechanics and Quantum Chemical calculations in Spartan." Wave function, Inc. ISBN 1-890661-18-X.

Downloads

Published

2016-12-23

How to Cite

Farhan, A. M., Kadhim, N. J., & Jaafer, H. I. (2016). Theoretical Study of EUXIT 50 KI Epoxy and its Hardener using Hyperchem-8 Program. Asian Journal of Applied Science and Engineering, 5(1), 159–172. https://doi.org/10.18034/ajase.v5i1.75

Issue

Vol. 5 No. 1 (2016)

Section

Articles

License

Copyright (c) 2016 Asian Journal of Applied Science and Engineering

Creative Commons License

This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.