L. Selvam, S. Prathap, S. Muthu
Oct 20, 2020
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Materials Today: Proceedings
Abstract
Abstract The research exploration will comprise of investigating the hyperpolarizability, frontier molecular orbital analysis and NBO, the data analyzed through theoretical methods using Density Functional Theories (DFT) involves the basic principle of solving the Schrodinger equation for many body systems. The results of the organic amine 2–4-difluoroaniline is analyzed and discussed using higher basis set 6-311++G(d, 2p). The energy gap between the HOMO and the LUMO of 2, 4-difluoroaniline is found to be 5.2186 eV. The chemical hardness of the 2, 4-difluoroaniline molecule is found to be 2.6093, indicating that the chemical hardness is very high and hence, the compound is chemically stable. The electrophilicity index of the title molecule using the B3LYP method is 2.3371 for 2, 4-difluoroaniline molecule. Thus the chosen molecule is a potential candidate for NLO applications.