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Revista ION

Print version ISSN 0120-100X


BLANCO-ACUNA, Edgard Fabián et al. Conformational, spectroscopic, NLO, HOMO-LUMO and reactivity of 1,3,5-triphenylpirazole computational study. Rev. ion [online]. 2018, vol.31, n.2, pp.51-66. ISSN 0120-100X.

The structural parameters of 1,3,5-triphenylpyrazole were determined with DFT/cam-B3LYP with the base set 6-311++G(d,p). The results of the optimized molecular structure are presented and compared with the available X-ray data of the molecule or very similar molecules. A complete analysis of the observed spectra of the spectral measurements of FT-IR, NMR (1H and 13C) and UV-Vis absorption with TD-DFT with the same function and set of bases is provided. The descriptors of global and local reactivity have been determined. The NLO properties of this molecule were also investigated. The distributions of NPA and MEP loads are correlated. The calculated results and the experimental findings are discussed and correlated.

Keywords : computational chemistry; density functional theory (DFT); 1,3,5-triphenylpyrazole; nonlinear optics; HOMO-LUMO orbitals; reactivity descriptors.

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