Publications
Thermodynamic Study on Ionization Constant (Ka) Values for Some Imines derived from p,oAminobenzaldehydes and Cinnaldehyde by Conductance Method supported by Theoretical Studies
Dec 2, 2022Journal Research Journal of Chemistry and Environment
Publisher © 2022 World Research Association
DOI 10.25303/2612rjce044056
Issue 12
Volume Volume 26
The synthesis of three imines derivatives from various aliphatic and aromatic aldehydes was achieved by standard methods. The main objective of the study was the estimation of Ka values for these imines using conductivity method in a range (293-333) K and to deal with thermodynamic parameters namely ∆G, ∆H, ∆S. The values of ionization constant of these imines under study were calculated. Based on AM1 and PM3 semi-empirical methods, εHOMO, εLUMO, band gap Eg, hardeness η, chemical potential μ, softness S, electronegativity χ, elechtrophilicity ω and amount of charge transfer ΔN in electron volt (ev) for three imines derivatives.
QSAR of antioxidant activity of some novel sulfonamide derivatives
Aug 8, 2022Journal Egyptian Journal of Chemistry
Publisher ©2022 National Information and Documentation Center (NIDOC)
DOI 10.21608/EJCHEM.2022.108438.4957
Issue 8
Volume Volume 65, Issue 8
Development in discovery new drugs as antioxidants is still take a large interest between the scientists because oxidative stress has been caused a wide range of diseases such as chronic obstructive pulmonary disease (COPD), atherosclerosis, cancer and Alzheimer disease. In this article, we have been chosen benzene sulphonamide derivatives which had been synthesized and evaluated as anti-oxidants for QSAR study. We made mathematical relationship between (AOs) and three descriptors log(ω) electrophilicity, SCF and Mol Refractivity (IC50 = - 6.38 - 9.26 log (ω)- 0.00173 SCF - 0.235 Mol Refractivity). By this equation, the values of experimental (IC50) and estimated (IC50) using the QSAR model have the convergence between the two values. By using QSAR model we predict new compounds have effectiveness as antioxidants. For example, 2g and 2j which have (calculated IC50 =0.33578 and 0.3412), respectively.
Theoretical investigation using DFT for predicting the factors affecting the melting point of series of alkylammoniumformates ionic liquids
Apr 9, 2015Journal Arab Journal of Physical Chemistry
Publisher Saudi Chemical Society
Issue 2
Volume 2
The synthesis of new salts of ionic liquids (ILs) is still within the term of trial and error in spite of their pronounced importance in many essential aspects. Consequently, quantum mechanical calculations based on density functional theory (DFT) have been performed for understanding the factors affecting the melting point (Tm) of series of nine alkylammoniumformates ILs. It has been found that the molecular charge distribution of ILs plays a major role in determining the Tm of these ILs. A model of one-descriptor representing the charge including two correction terms with sufficient statistical parameters (correlation coefficient and standard deviation equal to 0.967 and 13.6oC respectively) has been introduced. It has been found that the computational method of natural population analysis (NPA) is the more appropriate for molecular charge estimation as not needing big basis set in contrast to that of Mulliken method.
PRIMARY IDENTIFICATION OF EUCALYPTUS (Eucalyptus camaldulensis) WOOD LIGNIN MONOMERS BY FT-IR SPECTROSCOPY
Feb 4, 2007Journal Mesopotamia J. of Agric.
Publisher Mesopotamia J. of Agric
Issue 1
Volume 35
Lignin samples were isolated from Eucalypt wood (Eucalyptus camaldulensis) by kraft process, and then all samples were examined and tested with Fourier Transform Infrared Instrument Technique for identifying the types of lignin monomers units from their spectra.The Lignin monomers spectra chart showed these peak bands( 616.80, 795.11, 876.96, 1057.14, 1127.19, 1458.74, 1509.21, 1542.05 , 1636.26, 1735.68, 2863.72,2922.35, 2967.95, 3447.01,and 3650.56 cm-1 ).No evidence for methoxyl group bands were observed, though all monomers of the tested lignin in this investigation which obtained from Eucalypt wood by KRAFT process consist mainly of P-hydroxy phenyl propane units.