Raajaraman, BR. published the artcileInvestigation on 1-Acetyl-4-(4-hydroxyphenyl) piperazine an anti-fungal drug by spectroscopic, quantum chemical computations and molecular docking studies, Application of 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone, the publication is Journal of Molecular Structure (2018), 583-595, database is CAplus.
The title compound, 1-acetyl-4-(4-hydroxyphenyl)piperazine (1A4HP) has been examined by FT-Raman, FT-IR, 1HNMR, 13CNMR and UV-Visible spectra range. By using the d. functional theory (DFT) by the method B3LYP and basis set 6-311++G(d,p) the optimized figure of 1A4HP, the vibrational modes, the IR penetration intensities and the working of Raman scattering were estimated The optimized mol. figure obtained by the DFT method and its bond length and bond angle computed values are same as the XRD exptl. values. AIM topol. anal. was done on the mol. The HOMO and LUMO energy results show that good exchange of charge happened inside the mol. NBO method was applied to study donor-acceptor interactions. 1H and 13C chem. shift of NMR were estimated using the type gauge-independent AO (GIAO) and the results are related to the exptl. values. The hyperpolarizability computation shows the 1A4HP has very good NLO property. The anal. of Fukui function and Mol. electrostatic potential (MEP) studies were done. The essential thermodn. characters (entropy, enthalpy and heat capacity) of the 1A4HP estimated at various temperatures The best ligand-protein interactions are done by mol. docking with the various antifungal proteins and the ligand 1A4HP.
Journal of Molecular Structure published new progress about 67914-60-7. 67914-60-7 belongs to piperazines, auxiliary class Piperazine,Benzene,Phenol,Amide, name is 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone, and the molecular formula is C12H16N2O2, Application of 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone.
Referemce:
https://en.wikipedia.org/wiki/Piperazine,
Piperazines – an overview | ScienceDirect Topics