E 1 4 2 hydroxy 5 methoxybenzylideneamino phenyl ethanone and E 1 4 2 hydroxy 4 methoxybenzylideneamino phenyl ethanone X ray and DFT calculated structures
Yazarlar (4)
Prof. Dr. Onur ŞAHİN Ondokuz Mayis Üniversitesi, Türkiye
O. Büyükgüngör
Ondokuz Mayis Üniversitesi, Türkiye
Ondokuz Mayis Üniversitesi, Türkiye
Prof. Dr. Çiğdem ALBAYRAK KAŞTAŞ Sinop Üniversitesi, Türkiye
M. Odabasoglu
Pamukkale Üniversitesi, Türkiye
Pamukkale Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Jiegou Huaxue (Q4) | ||
| Dergi ISSN | 0254-5861 Dergi Bilgileri (2011) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2011 |
| Cilt / Sayı / Sayfa | 30 / 1 / 111–119 | DOI | – |
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| The isomeric structures of (E)-1-[4-(2-hydroxy-5-methoxybenzylideneamino)-phenyl] ethanone (I) and (E)-1-[4-(2-hydroxy-4-methoxybenzylideneamino) phenyl] ethanone (II), both C16H15NO3, have been determined using X-ray diffraction techniques and characterized by IR, and their molecular structures have also been optimized at the B3LYP/6-31G (d, p) level using density functional theory (DFT). The energetic behaviors of the title compounds in solvent media have been examined using B3LYP method with the 6-31G (d, p) basis set by applying the polarizable continuum model (PCM). The total energies of the title compounds decrease with the increasing polarity of the solvent. In addition, DFT calculations of the title compounds' molecular electrostatic potentials (MEP) were performed at the B3LYP/6-31G (d, p) level of theory. X-ray study shows that the title compounds both have strong intramolecular OH? N hydrogen bonds. The molecules of I are linked into a one-dimensional framework structure by CH??? interactions, while in II, intermolecular p?? interactions result in the formation of infinite chains running along the [010]. Copyright© 2008 Chinese Journal of Structural Chemistry. |
| Anahtar Kelimeler |
| Crystal structure | DFT | Molecular electrostatic potential | Schiff base |
