Sangeetha, K. G. published the artcileInsight into the theoretical and experimental studies of 1-phenyl-3-methyl-4-benzoyl-5-pyrazolone N(4)-methyl-N(4)- phenylthiosemicarbazone – A potential NLO material, HPLC of Formula: 4551-69-3, the publication is Journal of Molecular Structure (2017), 135-145, database is CAplus.
The synthesis, geometrical parameters, spectroscopic studies, optimized mol. structure, vibrational anal., Mullikan population anal., MEP, NBO, frontier MOs and NLO effects of 1-phenyl-3-methyl-4-benzoyl-5-pyrazolone N-(4)-methyl-N-(4)-phenylthiosemicarbazone, C25H23N5OS (L1) have been communicated in this paper. A combined exptl. and theor. approach was used to explore the structure and properties of the compound For computational studies, Gaussian 09 program was used. Starting geometry of mol. was taken from X-ray refinement data and has been optimized by using DFT (B3LYP) method with the 6-31+G (d, p) basis sets. NBO anal. gave insight into the strongly delocalized structure, responsible for the nonlinearity and hence the stability of the mol. Frontier MOs have been defined to forecast the global reactivity descriptors of L1. The computed first-order hyperpolarizability (β) of the compound is 2 times higher than that of urea and this account for its nonlinear optical property. Simultaneously, a mol. docking study of the compound was performed using GLIDE Program. For this, three biol. enzymes, histone deacetylase, ribonucleotide reductase, and DNA Me transferase, were selected as receptor mols.
Journal of Molecular Structure published new progress about 4551-69-3. 4551-69-3 belongs to pyrazoles-derivatives, auxiliary class Benzenes, name is 4-Benzoyl-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one, and the molecular formula is C17H14N2O2, HPLC of Formula: 4551-69-3.
Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
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