Synthesis Crystal Structure andConformational Analysis of E 5 Methoxy 2 4 methoxyphenylimino methyl phenol
Yazarlar (4)
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | CHINESE JOURNAL OF STRUCTURAL CHEMISTRY (Q4) | ||
| Dergi ISSN | 0254-5861 Dergi Bilgileri (2010) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2010 |
| Cilt / Sayı / Sayfa | 29 / 3 / 359–364 | DOI | – |
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| The title compound,(E)-5-methoxy-2-((4-methoxyphenylimino) methyl) phenol (C15H15NO3), crystallizes in monoclinic, space group P2 (1)/(c) with a= 9.4361 (6), b= 10.6212 (5), c= 12.9338 (9) angstrom, beta= 93.064 (5) degrees, V= 1294.41 (14) angstrom (3), Z= 4, Dc= 1.320 g/cm (3), F (000)= 544, R-int= 0.116, T= 296 K, mu= 0.09 mm (-1), the final R= 0.051 and wR= 0.148 for 1836 observed reflections with I> 2 sigma (I). An extensive two-dimensional network of CH center dot center dot center dot O hydrogen bonds and pi-ring interactions are responsible for the crystal stabilization. Intermolecular hydrogen bonds and CH center dot center dot center dot pi interactions produce R-2 (2)(14), R-4 (4)(30) and R-4 (4)(31) rings. In addition to the molecular geometry from X-ray experiment, the molecular geometry of the title compound in the ground state has been calculated using the semi-empirical (AM1 and PM3) and density functional theory method (DFT)(B3LYP) with 6-31G (d) basis set. To determine the conformational flexibility, molecular energy profile of the title compound was obtained by semi-empirical (PM3 and AM1) and DFT/B3LYP calculations with respect to the selected degree of torsional freedom, which varied from 180 to+ 180 degrees in a step of 10 degrees. |
| Anahtar Kelimeler |
| crystal structure | Schiff base | PM3 | AM1 | DFT | conformational analysis |
