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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Alpaslan, Yelda Bingöl Eyduran, Fatih Iskeleli, Nazan Ocak Süleymanoglu, Nevin Ustabas, Resat |
| Description | Country affiliation: Turkey Author Affiliation: Süleymanoglu N ( Atatürk Vocational High School, Gazi University, 06760 Çubuk, Ankara, Turkey. nsuleymanoglu@gazi.edu.tr) |
| Abstract | The title compound, 3-ethoxy-4-isopropylaminocyclobut-3-ene-1,2-dione (EIAC) has been synthesized and characterized by NMR, FT-IR, UV-vis spectroscopy and single-crystal X-ray diffraction. The (1)H NMR spectra were recorded at 300 K and 315 K in CDCl(3) to determine syn/anti conformers of the compound EIAC. Density functional theory (DFT) calculations, optimized geometrical parameters, vibrational frequencies and chemical shift values of syn/anti conformer in CDCl(3) have been performed at B3LYP/6-311G(d) level, and compared with the experimental data. The values provided with the calculations support the experimental data of the compound EIAC. The presence of NHâ ¯O type intermolecular H bond can be perceived from the difference between experimental calculations and results of FT-IR and NMR calculations. In addition, B3LYP/6-311G(d) basis set has been used to calculate the molecular electrostatic potential, frontier molecular orbitals and electronic absorption spectra. HOMO-LUMO electronic transition of 5.12 eV is derived from the contribution of the bands nâ σ(*) or πâ π(*). FT-IR, NMR and X-ray spectral results and additionally DFT calculations exhibit that the compound EIAC exists in keto-enamine tautomeric form. The experimental (1)H NMR spectra recorded at 300 K and 315 K and theoretical (1)H NMR data indicate that the compound EIAC is in syn conformer. |
| ISSN | 13861425 |
| Volume Number | 96 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2012-10-01 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Cyclobutanes Chemistry Models, Molecular Absorption Crystallography, X-ray Electrons Hydrogen Bonding Magnetic Resonance Spectroscopy Molecular Conformation Spectroscopy, Fourier Transform Infrared Static Electricity Stereoisomerism Thermodynamics Vibration Journal Article Research Support, Non-u.s. Gov't Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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