Carbonyl stretching vibrations of 5-halogen-2-thiophenecarboxaldehydes: KBM, AN, SWAIN and LSER parameters
Halogen and solvent influence on the conformational stability and carbonyl stretching vibration of 5-Halogeno-2-thiophenecarboxaldehydes (C5H3XOS; X=F, Cl or Br) were investigated by the density functional theory using the B3LYP functional, 6-311+G(3df,p) basis set and polarizable continuum model. C...
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| Format: | Article |
| Language: | English |
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Pamukkale University
2016-12-01
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| Series: | Pamukkale University Journal of Engineering Sciences |
| Subjects: | |
| Online Access: | https://dergipark.org.tr/tr/pub/pajes/issue/27232/286429 |
| _version_ | 1797917864867397632 |
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| author | Cemal Parlak Özgür Alver |
| author_facet | Cemal Parlak Özgür Alver |
| author_sort | Cemal Parlak |
| collection | DOAJ |
| description | Halogen and solvent influence on the conformational stability and carbonyl stretching vibration of 5-Halogeno-2-thiophenecarboxaldehydes (C5H3XOS; X=F, Cl or Br) were investigated by the density functional theory using the B3LYP functional, 6-311+G(3df,p) basis set and polarizable continuum model. Calculations were performed by the cis and trans forms of the compounds in eighteen different solvents. The carbonyl stretching frequencies were correlated with some solvent parameters such as the Kirkwood-Bauer-Magat equation, the solvent acceptor number, Swain parameters and the linear solvation energy relationships. The findings of this research will be useful for thiophenecarboxaldehydes. |
| first_indexed | 2024-04-10T13:20:10Z |
| format | Article |
| id | doaj.art-57c5509931b14cfeb7f565f2455d26fb |
| institution | Directory Open Access Journal |
| issn | 1300-7009 2147-5881 |
| language | English |
| last_indexed | 2024-04-10T13:20:10Z |
| publishDate | 2016-12-01 |
| publisher | Pamukkale University |
| record_format | Article |
| series | Pamukkale University Journal of Engineering Sciences |
| spelling | doaj.art-57c5509931b14cfeb7f565f2455d26fb2023-02-15T16:12:04ZengPamukkale UniversityPamukkale University Journal of Engineering Sciences1300-70092147-58812016-12-01227609612218Carbonyl stretching vibrations of 5-halogen-2-thiophenecarboxaldehydes: KBM, AN, SWAIN and LSER parametersCemal ParlakÖzgür AlverHalogen and solvent influence on the conformational stability and carbonyl stretching vibration of 5-Halogeno-2-thiophenecarboxaldehydes (C5H3XOS; X=F, Cl or Br) were investigated by the density functional theory using the B3LYP functional, 6-311+G(3df,p) basis set and polarizable continuum model. Calculations were performed by the cis and trans forms of the compounds in eighteen different solvents. The carbonyl stretching frequencies were correlated with some solvent parameters such as the Kirkwood-Bauer-Magat equation, the solvent acceptor number, Swain parameters and the linear solvation energy relationships. The findings of this research will be useful for thiophenecarboxaldehydes.https://dergipark.org.tr/tr/pub/pajes/issue/27232/2864295-halojen-2-tiyofenkarboksaldehityftçözücü etkisi5-halogeno-2-thiophenecarboxaldehydedftsolvent effect |
| spellingShingle | Cemal Parlak Özgür Alver Carbonyl stretching vibrations of 5-halogen-2-thiophenecarboxaldehydes: KBM, AN, SWAIN and LSER parameters Pamukkale University Journal of Engineering Sciences 5-halojen-2-tiyofenkarboksaldehit yft çözücü etkisi 5-halogeno-2-thiophenecarboxaldehyde dft solvent effect |
| title | Carbonyl stretching vibrations of 5-halogen-2-thiophenecarboxaldehydes: KBM, AN, SWAIN and LSER parameters |
| title_full | Carbonyl stretching vibrations of 5-halogen-2-thiophenecarboxaldehydes: KBM, AN, SWAIN and LSER parameters |
| title_fullStr | Carbonyl stretching vibrations of 5-halogen-2-thiophenecarboxaldehydes: KBM, AN, SWAIN and LSER parameters |
| title_full_unstemmed | Carbonyl stretching vibrations of 5-halogen-2-thiophenecarboxaldehydes: KBM, AN, SWAIN and LSER parameters |
| title_short | Carbonyl stretching vibrations of 5-halogen-2-thiophenecarboxaldehydes: KBM, AN, SWAIN and LSER parameters |
| title_sort | carbonyl stretching vibrations of 5 halogen 2 thiophenecarboxaldehydes kbm an swain and lser parameters |
| topic | 5-halojen-2-tiyofenkarboksaldehit yft çözücü etkisi 5-halogeno-2-thiophenecarboxaldehyde dft solvent effect |
| url | https://dergipark.org.tr/tr/pub/pajes/issue/27232/286429 |
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