experimental and semi empirical and DFT calculational studies on E 2 2 4 dichlorophenylimino methyl p cresol
Yazarlar (1)
Öğr. Gör. Ferda ERŞAHİN Sinop Üniversitesi, Türkiye
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Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | Journal of Chemical Crystallography (Q3) | ||
| Dergi ISSN | 1074-1542 Dergi Bilgileri (2010) | ||
| Dergi Tarandığı Indeksler | SCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2010 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 22-05-2010 |
| Cilt / Sayı / Sayfa | 40 / 11 / 950–956 | DOI | 10.1007/s10870-010-9769-8 |
| Makale Linki | http://link.springer.com/10.1007/s10870-010-9769-8 | ||
| UAK Araştırma Alanları |
Tekstil Teknolojisi
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| Özet |
| The molecular and crystal structure of the title compound, C14H11Cl2NO, has been determined by X-ray single crystal diffraction technique. The compound crystallizes in the orthorhombic, space group Pbca with unit cell dimensions a = 7.5537(10) Å, b = 11.5518(13) Å, c = 29.760(4) Å, Mr = 280.14, V = 2596.8(6) Å3, Z = 8, R1 = 0.065 and wR2 = 0.191. The title compound exists in the enol–imine tautomeric form with a strong intramolecular O–H···N hydrogen bond. The dihedral angle between the two benzene rings is 37.66(15)°. The asymmetric unit in the crystal structure contains only one neutral molecule. Calculational studies were performed by using AM1, PM3, PM6 semi-empirical and DFT methods. Geometry optimizations of compound have been carried out by using three semi-empirical methods and DFT method and bond lengths, bond and torsion angles of title compound have been determined. Dipole … |
| Anahtar Kelimeler |
| AM1 | Crystal structure | DFT | PM3 | PM6 | Schiff-base |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 13 |
| Scopus | 15 |
| Google Scholar | 18 |