Structure determination, vibrational bands and chemical shift assignments of 3-(4-(3-(2,5-dimethylphenyl)-3-methylcyclobutyl)thiazol-2-yl)-2-(o-tolyl)thiazolidin-4-one: A combined experimental and quantum chemical density-functional theory studies
This paper report is an analysis of the title compound by means of X-ray crystallography, FT-IR, NMR and DFT calculations, in the context of structural and spectral characterization. The crystal and molecular structures of the compound were determined by single-crystal X-ray diffraction (SCXRD). Fou...
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| Format: | Article |
| Language: | English |
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Society of Chemists and Technologists of Macedonia
2019-12-01
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| Series: | Macedonian Journal of Chemistry and Chemical Engineering |
| Subjects: | |
| Online Access: | https://mjcce.org.mk/index.php/MJCCE/article/view/1679 |
| _version_ | 1818436314470547456 |
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| author | Fatih Şen |
| author_facet | Fatih Şen |
| author_sort | Fatih Şen |
| collection | DOAJ |
| description | This paper report is an analysis of the title compound by means of X-ray crystallography, FT-IR, NMR and DFT calculations, in the context of structural and spectral characterization. The crystal and molecular structures of the compound were determined by single-crystal X-ray diffraction (SCXRD). Fourier Transform Infrared (FTIR) spectrum was recorded in the range from 400 cm–1 to 4000 cm–1. The 1H and 13C nuclear magnetic resonance (NMR) spectra were also recorded. DFT calculations were employed to support X-ray molecular geometry and calculate IR and NMR (1H and 13C) spectral bands. The structural (bond lengths, bond angles, torsion angles) and spectral (vibrational modes and chemical shifts) parameters obtained from DFT levels (B3LYP/6-31G(d,p) and B3LYP/6-31G+(d,p)) were compared with experimental findings, and an excellent harmony between the two data was ascertained. |
| first_indexed | 2024-12-14T17:06:49Z |
| format | Article |
| id | doaj.art-1d963ee7509c4c7d9b7fc970651a4742 |
| institution | Directory Open Access Journal |
| issn | 1857-5552 1857-5625 |
| language | English |
| last_indexed | 2024-12-14T17:06:49Z |
| publishDate | 2019-12-01 |
| publisher | Society of Chemists and Technologists of Macedonia |
| record_format | Article |
| series | Macedonian Journal of Chemistry and Chemical Engineering |
| spelling | doaj.art-1d963ee7509c4c7d9b7fc970651a47422022-12-21T22:53:41ZengSociety of Chemists and Technologists of MacedoniaMacedonian Journal of Chemistry and Chemical Engineering1857-55521857-56252019-12-0138218319610.20450/mjcce.2019.1679410Structure determination, vibrational bands and chemical shift assignments of 3-(4-(3-(2,5-dimethylphenyl)-3-methylcyclobutyl)thiazol-2-yl)-2-(o-tolyl)thiazolidin-4-one: A combined experimental and quantum chemical density-functional theory studiesFatih Şen0Yozgat Bozok University, Sorgun Vocational School, Department of Opticianry, Yozgat, Turkey.This paper report is an analysis of the title compound by means of X-ray crystallography, FT-IR, NMR and DFT calculations, in the context of structural and spectral characterization. The crystal and molecular structures of the compound were determined by single-crystal X-ray diffraction (SCXRD). Fourier Transform Infrared (FTIR) spectrum was recorded in the range from 400 cm–1 to 4000 cm–1. The 1H and 13C nuclear magnetic resonance (NMR) spectra were also recorded. DFT calculations were employed to support X-ray molecular geometry and calculate IR and NMR (1H and 13C) spectral bands. The structural (bond lengths, bond angles, torsion angles) and spectral (vibrational modes and chemical shifts) parameters obtained from DFT levels (B3LYP/6-31G(d,p) and B3LYP/6-31G+(d,p)) were compared with experimental findings, and an excellent harmony between the two data was ascertained.https://mjcce.org.mk/index.php/MJCCE/article/view/1679cyclobutane • thiazole • thiazolidine • scxrd • ir and nmr |
| spellingShingle | Fatih Şen Structure determination, vibrational bands and chemical shift assignments of 3-(4-(3-(2,5-dimethylphenyl)-3-methylcyclobutyl)thiazol-2-yl)-2-(o-tolyl)thiazolidin-4-one: A combined experimental and quantum chemical density-functional theory studies Macedonian Journal of Chemistry and Chemical Engineering cyclobutane • thiazole • thiazolidine • scxrd • ir and nmr |
| title | Structure determination, vibrational bands and chemical shift assignments of 3-(4-(3-(2,5-dimethylphenyl)-3-methylcyclobutyl)thiazol-2-yl)-2-(o-tolyl)thiazolidin-4-one: A combined experimental and quantum chemical density-functional theory studies |
| title_full | Structure determination, vibrational bands and chemical shift assignments of 3-(4-(3-(2,5-dimethylphenyl)-3-methylcyclobutyl)thiazol-2-yl)-2-(o-tolyl)thiazolidin-4-one: A combined experimental and quantum chemical density-functional theory studies |
| title_fullStr | Structure determination, vibrational bands and chemical shift assignments of 3-(4-(3-(2,5-dimethylphenyl)-3-methylcyclobutyl)thiazol-2-yl)-2-(o-tolyl)thiazolidin-4-one: A combined experimental and quantum chemical density-functional theory studies |
| title_full_unstemmed | Structure determination, vibrational bands and chemical shift assignments of 3-(4-(3-(2,5-dimethylphenyl)-3-methylcyclobutyl)thiazol-2-yl)-2-(o-tolyl)thiazolidin-4-one: A combined experimental and quantum chemical density-functional theory studies |
| title_short | Structure determination, vibrational bands and chemical shift assignments of 3-(4-(3-(2,5-dimethylphenyl)-3-methylcyclobutyl)thiazol-2-yl)-2-(o-tolyl)thiazolidin-4-one: A combined experimental and quantum chemical density-functional theory studies |
| title_sort | structure determination vibrational bands and chemical shift assignments of 3 4 3 2 5 dimethylphenyl 3 methylcyclobutyl thiazol 2 yl 2 o tolyl thiazolidin 4 one a combined experimental and quantum chemical density functional theory studies |
| topic | cyclobutane • thiazole • thiazolidine • scxrd • ir and nmr |
| url | https://mjcce.org.mk/index.php/MJCCE/article/view/1679 |
| work_keys_str_mv | AT fatihsen structuredeterminationvibrationalbandsandchemicalshiftassignmentsof34325dimethylphenyl3methylcyclobutylthiazol2yl2otolylthiazolidin4oneacombinedexperimentalandquantumchemicaldensityfunctionaltheorystudies |