Vibrational spectra, UV and NMR, first order hyperpolarizability and HOMO–LUMO analysis of 2-amino-4-chloro-6-methylpyrimidine

Add time:08/22/2019    Source:sciencedirect.com

The solid phase FTIR and FT–Raman spectra of 2-amino-4-chloro-6-methylpyrimidine (2A4Cl6MP) have been recorded in the regions 400–4000 and 50–4000 cm−1, respectively. The spectra have been interpreted interms of fundamentals modes, combination and overtone bands. The structure of the molecule has been optimized and the structural characteristics have been determined by density functional theory (B3LYP) method with 6-311++G(d,p) as basis set. The vibrational frequencies were calculated and were compared with the experimental frequencies, which yield good agreement between observed and calculated frequencies. The infrared and Raman spectra have also been predicted from the calculated intensities. 1H and 13C NMR spectra were recorded and 1H and 13C nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. UV–Vis spectrum of the compound was recorded in the region 200–400 nm and the electronic properties HOMO and LUMO energies were measured by time-dependent TD-DFT approach. Nonlinear optical and thermodynamic properties were interpreted. All the calculated results were compared with the available experimental data of the title molecule.

We also recommend Trading Suppliers and Manufacturers of 2-AMINO-4-METHYLPYRIMIDINE (cas 108-52-1). Pls Click Website Link as below: cas 108-52-1 suppliers

Prev:A Hirshfeld surface analysis, crystal structure and physicochemical studies of a new Cd(II) complex with the 2-AMINO-4-METHYLPYRIMIDINE (cas 108-52-1) ligand
Next:2-AMINO-4-METHYLPYRIMIDINE (cas 108-52-1): A simple supramolecular scaffold for carboxylic acid complexes both in solid and solution states)