Add time:07/15/2019         Source:sciencedirect.com

In this paper diethyl (hydroxy(4-methoxyphenyl) methyl) phosphonate has been synthesized and characterized by FTIR, FT-Raman UV–Vis. The structural geometrical parameters, vibrational, electronic, HOMO-LUMO, Fukui analysis, and the thermodynamic properties of the molecule were performed on the basis of DFT calculations at B3LYP/6-311G(d,p) basis set using Gaussian 09 package. Thermogravimetric (TG) analysis was also carried out to study thermal stability of compound. The HOMO-LUMO study to find the band gap of compound has been extended to calculate ionization potential, electron affinity, global hardness, electron chemical potential and global electrophilicity to study the chemical behaviour of compound. A good agreement between observed and calculated wavenumbers has been obtained. The correlations between the statistical thermodynamics and temperature show that increase in temperature increases heat capacities, entropies and enthalpies.

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