Electron paramagnetic resonance study of Gabapentin and Pregabalin molecules with density functional theory
The conformational analysis was performed using the molecular mechanics method to determine the molecular structure of the Gabapentin and Pregabalin molecules. The most stable structures of Gabapentin and Pregabalin molecules were determined using the combination of the DFT/B3LYP/6-31+G(d,p) method...
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| creator | Tasdemir, Halil Ugur Türkkan, Ercan |
| description | The conformational analysis was performed using the molecular mechanics method to determine the molecular structure of the Gabapentin and Pregabalin molecules. The most stable structures of Gabapentin and Pregabalin molecules were determined using the combination of the DFT/B3LYP/6-31+G(d,p) method basis set combination. Four possible radicals were modeled with DFT/B3LYP/6-31+G(d,p) method and basis set combination for Gabapentin and Pregabalin molecules. Electron Paramagnetic Resonance parameters of Gabapentin and Pregabalin molecules were determined with the same method and basis set combination. |
| doi_str_mv | 10.1063/1.5078894 |
| format | Conference Proceeding |
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The most stable structures of Gabapentin and Pregabalin molecules were determined using the combination of the DFT/B3LYP/6-31+G(d,p) method basis set combination. Four possible radicals were modeled with DFT/B3LYP/6-31+G(d,p) method and basis set combination for Gabapentin and Pregabalin molecules. Electron Paramagnetic Resonance parameters of Gabapentin and Pregabalin molecules were determined with the same method and basis set combination.</description><identifier>ISSN: 0094-243X</identifier><identifier>EISSN: 1551-7616</identifier><identifier>DOI: 10.1063/1.5078894</identifier><identifier>CODEN: APCPCS</identifier><language>eng</language><publisher>Melville: American Institute of Physics</publisher><subject>Conformational analysis ; Density functional theory ; Electron paramagnetic resonance ; Molecular structure</subject><ispartof>AIP Conference Proceedings, 2018, Vol.2042 (1)</ispartof><rights>Author(s)</rights><rights>2018 Author(s). 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| language | eng |
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| source | AIP Journals Complete |
| subjects | Conformational analysis Density functional theory Electron paramagnetic resonance Molecular structure |
| title | Electron paramagnetic resonance study of Gabapentin and Pregabalin molecules with density functional theory |
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