E 3 3 Bromophenyl iminomethyl benzene 1 2 diol a combined X ray andcomputational structural study
Yazarlar (4)
Doç. Dr. Zeynep KELEŞOĞLU Sinop Üniversitesi, Türkiye
Orhan Büyükgüngör
Ondokuz Mayis Üniversitesi, Türkiye
Ondokuz Mayis Üniversitesi, Türkiye
Dr. Öğr. Üyesi Çiğdem Albayrak Sinop Üniversitesi
Prof. Dr. Mustafa Odabaşoğlu Pamukkale Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
|
||
| Dergi Adı | ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS (Q4) | ||
| Dergi ISSN | 2056-9890 Dergi Bilgileri (2009) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Ingilizce | Basım Tarihi | 10-2009 |
| Cilt / Sayı / Sayfa | 65 / 10 / – | DOI | 10.1107/S1600536809035053 |
| Makale Linki | http://scripts.iucr.org/cgi-bin/paper?S1600536809035053 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
|
||
| Özet |
| The title compound, C13H10BrNO2, exists as an enol–imine form in the crystal and adopts an E configuration with respect to the C&z-dbnd;N double bond. The molecule is close to planar, with a dihedral angle of 6.88 (14)° between the aromatic rings. Intramolecular O—H⋯N and O—H⋯O hydrogen bonds generate S(6) and S(5) ring motifs, respectively. The crystal structure is stabilized by intermolecular O—H⋯O hydrogen-bond interactions, forming R22(10) and R22(20) chains along [100]. ab initio Hartree–Fock (HF), density-functional theory (DFT) and semi-empirical (AM1 and PM3) calculations and full-geometry optimizations were also performed. Although there are some discrepancies between the experimental and calculated parameters, caused presumably by the O—H⋯O hydrogen-bond interactions, there is an acceptable general agreement between them. |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 2 |
| Google Scholar | 1 |