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Spectroscopic characterization and DFT exploration of 2-(4-methoxybenzyloxy)-4-methylquinoline | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X
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Abstract

Spectroscopic characterization and DFT exploration of 2-(4-methoxybenzyloxy)-4-methylquinoline

Author(s): M. Boopathi, P. Udhayakala, G. R. Ramkumaar and T. S. Renuga Devi

In this study, the FT-IR and FT-Raman spectra of 2-(4-methoxybenzyloxy)-4-methylquinoline(MBMQ) have been recorded in the regions 4000–400cm-1 and 3500–50cm-1 respectively. The molecular structure and fundamental vibrational frequencies have been obtained from density functional theory (DFT) B3LYP method with 6- 311++G(d,p) basis set calculations. Global reactivity descriptors such as electronegativity(χ), hardness(η), softness(S), chemical potential(μ) and electrophilicity index(ω) have been calculated from HOMO and LUMO energies. Molecular electrostatic potential (MEP) of the title compound was calculated to predict reactive behaviour of the molecule. The local reactivity has been analysed through the Fukui functions in order to predict the possible sites of nucleophilic and electrophilic attacks. The thermodynamic properties at different temperatures were calculated, revealing the correlations between standard heat capacities, standard entropy and standard enthalpy changes with temperatures.


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