Abstract
In this study, quantum chemical calculations of geometric parameters, conformational, natural bond orbital (NBO) and nonlinear optical (NLO) properties, vibrational frequencies, 1H and 13C NMR chemical shifts of the title molecule [C9H7F5N2O3] in the ground state have been calculated with the help of Density Functional Theory (DFT-B3LYP/6-311++G(d,p)) and Hartree-Fock (HF/6-311++G(d,p)) methods. The optimized geometric parameters, vibrational frequencies, 1H and 13C NMR chemical shifts values are compared with experimental values of the investigated molecules. Comparison between experimental and theoretical results showed that B3LYP/6-311++G(d,p) method is able to provide more satisfactory results. In order to understand this phenomenon in the context of molecular orbital picture, we examined the molecular frontier orbital energies (HOMO, HOMO-1, LUMO, and LUMO + 1), the energy difference (ΔE) between E HOMO and E LUMO, electronegativity (χ), hardness (η), softness (S) calculated by HF/6-311++G(d,p) and B3LYP/6-311++G(d,p) levels. The molecular surfaces, Mulliken, NBO, and Atomic polar tensor (APT) charges of the investigated molecule have also been calculated by using the same methods.
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Gümüs, H.P., Tamer, Ö., Avci, D. et al. Theoretical investigations on nonlinear optical and spectroscopic properties of 6-(3,3,4,4,4-pentafluoro-2-hydroxy-1-butenyl)-2,4-pyrimidinedione: An efficient NLO material. Russ. J. Phys. Chem. 88, 2348–2358 (2014). https://doi.org/10.1134/S0036024414130068
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DOI: https://doi.org/10.1134/S0036024414130068