# THEORETICAL INVESTIGATION USING DFT FOR ESTIMATING THE OPTIMAL BASIS SETS FOR SOME PESTICIDES

## Keywords:

computational chemistry, density functional theory, basis sets, pesticides, quantum chemistry## Abstract

This paper concerns with the theoretical investigation for finding the optimal basis sets of density functional theory (DFT) for some commonly used pesticides, as these basis sets are crucial for accurately predicting the properties of molecules in addition to calculation time was. The evaluation of the performance of different basis sets for predicting the molecular properties of some pesticides including atrazine, simazine, propazine, diuron and monuron was explored. The determination of the best basis set was estimated with respect to the calculations of their geometries, size, functional groups and electronic structures. The optimal basis set was verified by the combination between the reaching of global minimum energy with the operation speed since the time of calculation is consider as expensive in theoretical studies. The results show that the DFT with 4-31G basis set was the accurate and much cheaper method for estimating the properties of pesticides and no need to use larger basis set. It was concluded that the presented work could provide a helpful guidance for researchers who concerning with the design and optimization of basis sets in studying pesticides and other related molecules.

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*Quantum Journal of Engineering, Science and Technology*,

*4*(2), 17–23. Retrieved from https://qjoest.com/index.php/qjoest/article/view/103