DFT simulation, quantum chemical electronic structure, spectroscopic and structure-activity investigations of 4-Acetylpyridine (cas 1122-54-9)

Add time:09/24/2019    Source:sciencedirect.com

The spectroscopic (UV–Vis and infrared), structural and some electronic property observations of the 4-acetylpyridine (4-AP) were reported, which are investigated by using some spectral methods and DFT calculations. FT-IR spectra were obtained for 4-AP at room temperature in the region 4000 cm−1- 400 cm−1. In the DFT calculations, the B3LYP functional with 6-311G++G(d,p) basis set was applied to carry out the quantum mechanical calculations. The Fourier Transform Infrared (FT-IR) and FT-Raman spectra were interpreted by using of normal coordinate analysis based on scaled quantum mechanical force field. The present work expands our understanding of the both the vibrational and structural properties as well as some electronic properties of the 4-AP by means of the theoretical and experimental methods.

We also recommend Trading Suppliers and Manufacturers of 4-Acetylpyridine (cas 1122-54-9). Pls Click Website Link as below: cas 1122-54-9 suppliers

Prev:in vitro metabolism of 1-β-d-arabinofuranosylcytosine and 1-β-2'-fluoro-arabino-5-IODOCYTOSINE (cas 1122-44-7) in normal and herpes simplex type 1 virus-infected cells
Next:Cytotoxic effects of indium(III) complexes with 2-acetylpyridine-N(4)-ortho-fluorophenylthiosemicarbazone and their radioactive 114mIn analogues against human glioma cells)