The proton transfer process observed in the structure analysis and DFT calculations of E 2 ethoxy 6 2 methoxyphenylimino methyl phenol
Yazarlar (5)
Hande Petek
Ondokuz Mayis Üniversitesi, Türkiye
Ondokuz Mayis Üniversitesi, Türkiye
Prof. Dr. Çiğdem ALBAYRAK KAŞTAŞ Sinop Üniversitesi, Türkiye
Mustafa Odabaşoǧlu
Pamukkale Üniversitesi, Türkiye
Pamukkale Üniversitesi, Türkiye
Ismet Şenel
Ondokuz Mayis Üniversitesi, Türkiye
Ondokuz Mayis 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)
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| Dergi Adı | Structural Chemistry (Q2) | ||
| Dergi ISSN | 1040-0400 Dergi Bilgileri (2010) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 08-2010 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 10-03-2010 |
| Cilt / Sayı / Sayfa | 21 / 4 / 681–690 | DOI | 10.1007/s11224-010-9598-6 |
| Makale Linki | http://apps.webofknowledge.com/full_record.do?product=UA&search_mode=GeneralSearch&qid=15&SID=N2PHr9GtJvTfxHUgNeq&page=1&doc=33&cacheurlFromRightClick=no | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| The crystal and molecular structures of an o-hydroxy Schiff base derivative, (E)-2-ethoxy-6-[(2-methoxyphenylimino)methyl]phenol, have been determined by single crystal X-ray diffraction analyses at 296 and 100 K. The results from temperature-dependent structural analysis regarding the tautomeric equilibrium of the compound were interpreted with the aid of quantum chemical calculations. To clarify the tautomerization process and its effects on the molecular geometry, the gas-phase geometry optimizations of two possible tautomers of the title molecule, its OH and NH form, were achieved using DFT calculations with B3LYP method by means of 6-31 + G(d,p) basis set. In order to describe the potential barrier belonging to the phenolic proton transfer, nonadiabatic Potential Energy Surface (PES) scan was performed based on the optimized geometry of the OH tautomeric form by varying the redundant internal … |
| Anahtar Kelimeler |
| Crystal structure | HOMA | PES scan | Schiff base | SUMP instruction | Tautomerism |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 26 |
| Scopus | 24 |
| Google Scholar | 26 |