Identification of Structural and Spectral Features of 2-Amino 4-Chlorobenzoic Acid and 4-Amino 2-Chlorobenzoic Acid: A Comparative Experimental and DFT Study
| Autor: | H. Oturak, N. Kaya Kinaytürk |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
General Physics and Astronomy
Hyperpolarizability 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Moment (mathematics) chemistry.chemical_compound chemistry Computational chemistry Polarizability 2-Chlorobenzoic acid Physics::Atomic and Molecular Clusters Molecule Density functional theory 0210 nano-technology Ground state Basis set |
| Zdroj: | Acta Physica Polonica A. 130:276-281 |
| ISSN: | 1898-794X 0587-4246 |
| DOI: | 10.12693/aphyspola.130.276 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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