Identification of Structural and Spectral Features of 2-Amino 4-Chlorobenzoic Acid and 4-Amino 2-Chlorobenzoic Acid: A Comparative Experimental and DFT Study

• Authors: N. Kaya Kinaytürk , H. Oturak
• Languages of publication: EN

Abstracts

EN

The structure and spectroscopic data of the molecules in the ground state were calculated using density functional theory employing B3LYP/6-311++G(d,p) basis set. The dipol moment, linear polarizability and first hyperpolarizability values were also computed using the same basis set. A study on the electronic properties, such as HOMO-LUMO energies, were performed by time-dependent density functional theory approach. A detailed description of spectroscopic behaviour of compounds was given based on the comparison of experimental data and theoretical computations.

Keywords

EN

31.15.E   33.20.Lg   33.20.Ea  

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2016
• Volume: 130
• Issue: 1
• Pages: 276-281

Dates

published

2016-07

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Identifiers

DOI

10.12693/APhysPolA.130.276