COMPUTATIONAL APPROACH ON QUANTUM CHEMICAL ANALYSIS OF 2-BROMO-2-METHYL-1-PHENYLPROPAN-1-ONEJournal: International Journal of Advanced Research (Vol.8, No. 6)
Publication Date: 2020-07-17
Authors : K. Rajalakshmi; M. Vetrivel;
Page : 424-436
Keywords : DFT MESP ELF LOL NBO NLO;
The molecular geometry of 2-bromo-2-methyl-1-phenylpropan-1-one was optimized by DFT quantum chemical calculations and used to determine various molecular parameters theoretically. The HOMO and LUMO energy gap reveals that the energy gap reflects the chemical activity of the molecule. Global reactivity descriptors values are determined for the title molecule. Determination and visualization of molecule sites prone to electrophilic attack and nucleophilic attack performed by mapping of total density to the electron density surface is done by MESP Map analysis. Also, electron localization function (ELF) and localized orbital locator (LOL), determination of possible reactive centres of the title molecule realized by calculation of Fukui function analysis were carried out. Stability of the molecule arising from hype conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The possibility of being NLO active were studied by investigating the linear polarizability (α) and first-order hyperpolarizability(β) values computed using DFT quantum mechanical calculations. UV absorption spectra (in gas phase and in different solutions) were investigated by TD-DFT using B3LYP/6-311 +G(d,p) basis set and electronic properties such as excitation energies, oscillator strength and wavelength were tabulated.
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