Identification of Structural and Spectral Features of 2-Amino 4-Chlorobenzoic Acid and 4-Amino 2-Chlorobenzoic Acid: A Comparative Experimental and DFT Study |
| N. Kaya Kinaytürk a and H. Oturak b
aSüleyman Demirel University, Experimental and Observational Research and Application Centre, Isparta, Turkey 2Süleyman Demirel University, Physics Department, Isparta, Turkey |
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| 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. |
DOI: 10.12693/APhysPolA.130.276 PACS numbers: 31.15.E, 33.20.Lg, 33.20.Ea |