THEORETICAL INVESTIGATION USING DFT FOR ESTIMATING THE OPTIMAL BASIS SETS FOR SOME PESTICIDES
Keywords:
computational chemistry, density functional theory, basis sets, pesticides, quantum chemistryAbstract
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.
References
Bartók, A.P., Payne, M.C., Kondor, R., Csányi, G. (2010): Gaussian approximation potentials: The accuracy of quantum mechanics, without the electrons. – Physical Review Letters 104(13): 4p.
Bonmatin, J.M., Giorio, C., Girolami, V., Goulson, D., Kreutzweiser, D.P., Krupke, C., Liess, M., Long, E., Marzaro, M., Mitchell, E.A., Noome, D.A. (2015): Environmental fate and exposure; neonicotinoids and fipronil. – Environmental Science and Pollution Research 22: 35-67.
Chai, L., Ji, S., Zhang, S., Yu, H., Zhao, M., Ji, L. (2020): Biotransformation mechanism of pesticides by cytochrome P450: A DFT study on dieldrin. – Chemical Research in Toxicology 33(6): 1442-1448.
Cramer, C.J. (2013): Essentials of computational chemistry: theories and models. – John Wiley & Sons 607p.
Grimme, S., Brandenburg, J.G., Bannwarth, C., Hansen, A. (2015): Consistent structures and interactions by density functional theory with small atomic orbital basis sets. – The Journal of Chemical Physics 143(5): 20p.
Khalil, R.A., Abdulrahman, S.A.H. (2022): NEWLY DEVELOPED STATISTICALLY INTENSIVE QSAR MODELS FOR BIOLOGICAL ACTIVITY OF ISATIN DERIVATIVES. – Studia Universitatis Babes-Bolyai, Chemia 67(1): 139-152.
Khalil, R.A., Al-hakam, A.Z. (2014): Theoretical estimation of the critical packing parameter of amphiphilic self-assembled aggregates. – Applied Surface Science 318: 85-89.
Khalil, R.A., Hamed, A.Y. (2015): Theoretical investigation using DFT for predicting the factors affecting the melting point of series of alkylammoniumformates ionic liquids. – Arab Journal of Physical Chemistry 2(2): 56-63.
Khalil, R., Zarari, A.H. (2015): Theoretical investigations for the behavior of hydrotropes in aqueous solution. – Journal of the Turkish Chemical Society Section A: Chemistry 2(4): 42-52.
Khalil, R.A. (2020): A simple approach to quantum chemistry. – Nova Science Publishers 133p.
Lipkowitz, K.B., Boyd, D.B. (Eds.). (1996): Reviews in Computational Chemistry. – John Wiley & Sons, Inc. 419p.
Koch, W., Holthausen, M.C. (2001): A chemist’s guide to density functional theory. – Wiley 313p.
Krieger, R. (Ed.). (2001): Handbook of pesticide toxicology: Principles and agents. – Academic Press 2000p.
Leszczynski, J. (Ed.). (2012): Handbook of computational chemistry (Vol. 3). – Springer Science & Business Media 721p.
Liu, Y., Pan, X., Li, J. (2015): A 1961–2010 record of fertilizer use, pesticide application and cereal yields: a review. – Agronomy for Sustainable Development 35: 83-93.
Mardirossian, N., Head-Gordon, M. (2017): Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals. – Molecular Physics 115(19): 2315-2372.
Meryem, G., Rabah, K., Fatiha, M., Leila, N., Aziz, B.A., Imane, D., Rachid, M. (2021): Computational investigation of vanillin@ βéta-cyclodextrin inclusion complex: Electronic and intermolecular analysis. – Journal of Molecular Liquids 321: 28p.
Ramachandran, K.I., Deepa, G., Namboori, K. (2008): Computational chemistry and molecular modeling: principles and applications. – Springer Science & Business Media 397p.
Rokhina, E.V., Suri, R.P. (2012): Application of density functional theory (DFT) to study the properties and degradation of natural estrogen hormones with chemical oxidizers. – Science of the Total Environment 417: 280-290.
Shayma'a, H.A., Khalil, R.A. (2022): Developed QSPR Model for the Melting Points of Isatin Derivatives. – Turkish Computational and Theoretical Chemistry 6(1): 1-8.
Tirado-Rives, J., Jorgensen, W.L. (2008): Performance of B3LYP density functional methods for a large set of organic molecules. – Journal of Chemical Theory and Computation 4(2): 297-306.
Vlahović, F., Ivanović, S., Zlatar, M., Gruden, M. (2017): Density functional theory calculation of lipophilicity for organophosphate type pesticides. – Journal of the Serbian Chemical Society 82(12): 1369-1378.
