DFT Study of Conformational Analysis, Molecular Structure and Properties of para-, meta- and ortho 4-Methoxyphenyl Piperazine Isomers
| Autor: | Hamdi Şükür Kiliç, Yavuz Ekincioğlu, Ömer Dereli |
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| Rok vydání: | 2021 |
| Předmět: |
Physics
010308 nuclear & particles physics General Physics and Astronomy 01 natural sciences Piperazine chemistry.chemical_compound Ultraviolet visible spectroscopy chemistry Computational chemistry 0103 physical sciences Molecule Molecular orbital Density functional theory 010306 general physics Mulliken population analysis HOMO/LUMO Conformational isomerism |
| Zdroj: | Brazilian Journal of Physics. 51:958-968 |
| ISSN: | 1678-4448 0103-9733 |
| DOI: | 10.1007/s13538-021-00910-x |
| Popis: | In this study, conformer analysis of isomer structures of para-, meta- and ortho 4-methoxyphenyl piperazine molecules was performed using the Spartan 08 package program. The optimized geometrical parameters, energies for the highest occupied molecular orbital and the lowest unoccupied molecular orbitals, chemical reactivity descriptors, nonlinear optical properties, Mulliken population analysis, molecular electrostatic potential map, thermodynamic properties and UV–Vis spectral analysis of isomers of the N-(4-methoxyphenyl) piperazine molecule were predicted using the density functional theory (DFT) and TD-DFT/B3LYP/6-311++G(d,p) methods. The theoretical results obtained were compared with experimental results available in the literature so far, and these results were discussed for each isomer. |
| Databáze: | OpenAIRE |
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