On December 5, 2018, Raajaraman, BR.; Sheela, N. R.; Muthu, S. published an article.Recommanded Product: 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone The title of the article was Investigation on 1-Acetyl-4-(4-hydroxyphenyl) piperazine an anti-fungal drug by spectroscopic, quantum chemical computations and molecular docking studies. And the article contained the following:
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. The experimental process involved the reaction of 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone(cas: 67914-60-7).Recommanded Product: 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone
The Article related to acetyl hydroxyphenylpiperazine ir raman nlo property electrostatic potential, Physical Organic Chemistry: Absorption, Emission, Reflection, and Scattering Spectra (Ultraviolet and Visible, Infrared and Fourier Transform Infrared, Raman, Microwave, Photoelectron, Fluorescence, Phosphorescence, etc.) and other aspects.Recommanded Product: 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone
Referemce:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics