enthalpy change
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Study of the Hammett equation for oxidation of 2 – Hydroxy – 1 - Naphthalidene Anil and para substituted chloroanils by potassium bromate in acid medium
Abstract: The kinetics of oxidation of the Schiff base and its substituted anils by potassium bromate in aquo-acetic acid medium has been studied in this work. The study of thermodynamic parameters is done, and the rate constants for the reaction are determined. The plot of log{ks/k0} against the substituent constant (ï³ ) is plotted for para and meta substitution and the reaction constant (ï²) is calculated. The plot of ï„H against …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 7, Issue 2, 2016 · pp. 1–4 Read article
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Natural Bond Orbital, Bond Order and Frequency based Study of Hydrogen Bond Formation in Different Glycols-Water Complex
Abstract: Natural bond orbital (NBO) analysis, natural atomic orbital (NAO) analysis, Wiberg bond order, vibrational frequency, free energy and enthalpy changes for hydrogen bond formation in different polyethylene glycol + water complex and dipropylene glycol + water complex have been performed by Hatree Fock (HF) method, second order Møller–Plesset perturbation theory (MP2) and Density Functional Theory (DFT) using 6-31++G(d,p) basis set. In order to describe hydrogen bond interaction appropriately, B3LYP DFT-D, …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 4, Issue 1, 2013 · pp. 1–20 Read article