Document Type : Research Paper

Authors

1 Department of Mathematics, Faculty of Sciences and Arts, Suleyman Demirel University , 32260, Isparta, Turkey

2 Department of Physics, 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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