Continuous Energy Values of 3-Amino-4-Nitraminofurazan Molecule by Modern Optimization Techniques

Authors

  • Ahmet Sahiner Department of Mathematics, Faculty of Sciences and Arts, Suleyman Demirel University , 32260, Isparta, Turkey
  • Fatih Ucun Department of Physics, Faculty of Sciences and Arts, Suleyman Demirel University, 32260, Isparta, Turkey
  • Sumeyya Koman Department of Mathematics, Faculty of Sciences and Arts, Suleyman Demirel University , 32260, Isparta, Turkey
Abstract:

The conformational energy values of 3-amino-4-nitraminofurazan (C2N4O3H2) molecule changing with two torsion angles were firstly calculated using density functional theory (DFT) with Lee-Young-Parr correlation functional and 6-31 G(d) basis set on Gaussian Program. And then, these obtained discrete data were made continuous by using Fuzzy Logic Modelling (FLM) and Artificial Neural Network (ANN). This allowed us to make predictions about the untested data and, to obtain the optimized energy value depending on two torsion angles with reasonable computational cost, great efficiency and high accuracy. The obtained results were compared with the DFT results by using regression analysis.

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Journal title

volume 09  issue 2

pages  69- 77

publication date 2017-12-01

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