Theoretical and Experimental Studies on Electronic Structure Cocrystallization and Intramolecular Proton Transfer of Two Tautomers E 2 2 Hydroxymethyl pheny limino methyl 5 methoxyphenol and z 6 2 Hydroxymethyl phenylamino methylene 3 methoxy cyclohexa 2 4 dienone
Yazarlar (4)
Prof. Dr. Başak KOŞAR KIRCA Sinop Üniversitesi, Türkiye
Prof. Dr. Çiğdem ALBAYRAK KAŞTAŞ Sinop Üniversitesi, Türkiye
Mustafa Odabaşoǧlu
Pamukkale Üniversitesi, Türkiye
Pamukkale Üniversitesi, Türkiye
Orhan Büyükgüngör
Ondokuz Mayis Üniversitesi, Türkiye
Ondokuz Mayis Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | International Journal of Quantum Chemistry (Q2) | ||
| Dergi ISSN | 0020-7608 Dergi Bilgileri (2011) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 11-2011 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 26-10-2010 |
| Cilt / Sayı / Sayfa | 111 / 14 / 3654–3663 | DOI | 10.1002/qua.22789 |
| Makale Linki | https://onlinelibrary.wiley.com/doi/10.1002/qua.22789 | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| In this work, the structure of (E)‐2‐{[2‐(hydroxymethyl) phenylimino]methyl}‐5‐methoxyphenol was characterized by X‐ray single crystal diffraction technique, infrared spectroscopy, and quantum chemical computational methods as both experimental and theoretically. The compound crystallizes in the triclinic space group P1 with a = 9.4601 (5) Å, b = 11.7273 (7) Å, c = 12.4400 (8) Å, α = 88.179 (5)°, β = 71.442 (4)°, γ = 84.977 (5)°, and Z = 4. X‐Ray study shows that both enol–imine and keto–amine tautomeric forms coexist in the asymmetric unit as two independent molecules. The molecular geometry was also optimized at the B3LYP/6‐311G(d,p) level by using density functional theory started from the crystallographically achieved parameters of molecule. From the optimized geometry of the molecule, molecular electrostatic potential was evaluated, frontier molecular orbitals and natural bond orbital analysis were … |
| Anahtar Kelimeler |
| density functional theory (DFT) | keto-enol tautomerism | molecular electrostatic potential (MEP) | natural bond orbitals (NBO) | X-ray crystal structure |
| Atıf Sayıları | |
| Web of Science | 18 |
| Scopus | 22 |
| Google Scholar | 23 |