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1-{5-[(E)-(2-Fluorophenyl)diazenyl]-2-hydroxyphenyl}ethanone
(Acta Crystallographica Section E, 2011) Yazıcı, Serap; Albayrak, Çiğdem; Gümrükçüoğlu, İsmail; Şenel, İsmet; Büyükgüngör, Orhan
Theere are two independent molecules in the asymmetric unit of the title compound, C14H11FN2O2, each with a trans configuration with respect to the azo double bond. The dihedral angle between the aromatic rings is 17.21 (2)° in one molecule and 19.06 (2)° in the other. Each of the independent molecules has an intramolecular O-H...O hydrogen bond. In the crystal, molecules are stacked along [100].
1-{5-[(E)-(4-Propylphenyl)diazenyl]-2-hydroxyphenyl}ethanone
(Acta Crystallographica Section E, 2011) Yazıcı, Serap; Albayrak, Çiğdem; Gümrükçüoğlu, İsmail; Şenel, İsmet; Büyükgüngör, Orhan
The molecular geometry of the title compound, C17H18N2O2, displays an E configuration with respect to the azo group. The dihedral angle between the aromatic rings is 10.39 (4)°. In the molecule, an intramolecular O-H...O hydrogen bond generates an S(6) ring motif.
3-[(E)-(4-Ethylphenyl)iminomethyl]benzene-1,2-diol
(Acta Crystallographica Section E, 2009) Keleşoğlu, Zeynep; Büyükgüngör, Orhan; Albayrak, Çiğdem; Odabaşoğlu, Mustafa
The title compound, C15H15NO2, adopts the enol-imine tautomeric form. The dihedral angle between the two benzene rings is 48.1 (1)°. Intramolecular O-H...N and O-H...O hydrogen bonds generate S(6) and S(5) ring motifs, respectively. In the crystal, molecules are linked into centrosymmetric R22(10) dimers via pairs of O-H...O hydrogen bonds and the dimers may interact through very weak by [pi]-[pi] interactions [centroid-centroid distance = 4.150 (1) Å]. The ethyl group is disordered over two orientations, with occupancies of 0.587 (11) and 0.413 (11).
3-Diethylamino-6-[(Z)-(4-hydroxyanilino)methylidene]cyclohexa-2,4-dienone
(Acta Crystallographica Section E, 2010) Soydemir, Erkan; Büyükgüngör, Orhan; Albayrak, Çiğdem
In the molecule of the title compound, C17H20N2O2, the aromatic rings are oriented at a dihedral angle of 6.23 (22)°. Intramolecular N-H...O hydrogen bonding involving the amine H atom and the carbonyl O atom affects the conformation of the molecule. One of the ethyl arms is disordered over two conformations, with occupancies of 0.59 (2) and 0.41 (2). The crystal packing is stabilized by intermolecular C-H...O and O-H...O hydrogen bonds, and weak C-H...[pi] interactions.
(3aR,6S,7aR)-7a-Bromo-2-[(4-methylphenyl)sulfonyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole
(Acta Crystallographica Section E, 2011) Koşar, Başak; Demircan, Aydın; Arslan, Hakan; Büyükgüngör, Orhan
In the title compound, C15H16BrNO3S, the boat form of the six-membered ring is almost symmetrical with respect to the epoxy bridge. The two five-membered rings generated by the epoxy bridge of the six-membered ring adopt envelope conformations, whereas the N-containing five-membered ring adopts a twisted conformation. In the crystal, molecules are linked by C—HO hydrogen bonds.
5-Diethylamino-2-[(E)-(4-ethoxyphenyl)iminomethyl]phenol
(Acta Crystallographica Section E, 2011) Soydemir, Erkan; Büyükgüngör, Orhan; Albayrak, Çiğdem; Odabaşoğlu, Mustafa
The title compound, C19H24N2O2, adopts the phenol-imine tautomeric form. An intramolecular O-H...N hydrogen bond results in the formation of a six-membered ring. The aromatic rings are oriented at a dihedral angle of 17.33 (16)°. Intermolecular C-H...[pi] interactions occur in the crystal.
Combined X-Ray, Ir, Intramolecular Proton Transfer and Quantum Chemical Studies on (E)-2-Bromo-4-Methoxy-6-[(P-Tolylimino)Methyl]Phenol
(2017) Uzun, Serap; Albayrak Kaştaş, Çiğdem; Büyükgüngör, Orhan; Şenel, Ismet
In this work, molecular structure of (E)-2-Bromo-4-methoxy-6-[(p-tolylimino) methyl] phenol which is an o-hydroxy Schiff basederivative was characterized by X-ray single crystal diffraction, IR spectroscopy. In the quantum mechanical calculations, the densityfunctional theory (B3LYP) with 6-31G (d, p) was used to support our studies. According to the X-ray crystallographic data, it wasobserved that adopts the phenol-imine tautomeric form of the compound in solid state.The two possible tautomeric forms of the title compound were investigated using DFT method with B3LYP applying 6-31G(d,p) basis set. A relaxed potantial energy surface (PES) scan was performed based on the optimized geometry of the OH tautomericform and O–H bond distances were used as the redundant internal coordinate. PES scan process helped us for understand the effectsof transfer on the molecular geometry. At the same time, in this study, nonlinear optical properties (NLO) of the molecule wereinvestigated.
Crystal Structure of (E)-3-[(4-Ethylphenylimino) methyl]benzene-1,2-diol and (E)-3-[(4-Butylphenyl imino)methyl]benzene-1,2-diol
(25th European Crystallographic Meeting, 2009) Keleşoğlu, Zeynep; Koşar, Başak; Albayrak, Çiğdem; Odabaşoğlu, Mustafa; Büyükgüngör, Orhan
[Abstract Not Available]
Crystal structure of N-2-methoxyphenyl-2-oxo-5-nitro-1-benzylidenemethylamine
(Japan Society for Analytical Chemistry, 2008) Tanak, Hasan; Erşahin, Ferda; Aar, Erbil; Büyükgüngör, Orhan; Yavuz, Metin
The crystal structure of the title compound, C14H12N2O4, was determined by a single-crystal X-ray diffraction technique, (Fig. 1). The title compound crystallizes in the orthorhombic space group Pca21 with the following unit-cell parameters: a = 18.4391(15)Å, b = 4.2710(2)Å, c = 32.2187(16)Å and V = 2537.3(3)Å3. The crystal data were solved with a final R = 0.062 using 2394 independent reflections. There are two molecules in the asymmetric unit. The title compound adopts the keto-amine tautomeric form. In the structure, there are N-H...O and C-H ···O intramolecular hydrogen bonds and C-H · · ·O intermolecular hydrogen bonds. 2008 © The Japan Society for Analytical Chemistry.
(E )-2-[(4-Fluorophenyl)iminomethyl]-5-methoxyphenol
(Acta Crystallographica Section E, 2010) Albayrak, Çiğdem; Özek, Arzu; Koşar, Başak; Odabaşoğlu, Mustafa; Büyükgüngör, Orhan
[Abstract Not Available]
(E )-5-Methoxy-2-(o-tolyliminomethyl)phenol
(Acta Crystallographica Section E, 2009) Albayrak, Çiğdem; Koşar, Başak; Özek, Arzu; Odabaşoğlu, Mustafa; Büyükgüngör, Orhan
[Abstract Not Available]
E)--2--acetyl--4--(4--methoxyphenyldiazenyl) phenol: X--ray and DFT--calculated structure
(Turkish Journal of Chemistry, 2009) Yazıcı, Serap; Albayrak, Çiğdem; Gümrükçüoğlu, İsmail Erdem; Şenel, İsmet; Büyükgüngör, Orhan
The crystal structure of the title compound, (E)-2-acetyl-4-(4-methoxyphenyldiazenyl) phenol, displays a trans configuration of the azo moiety as found for other azo (diazene) derivatives. The aromatic mean planes are nearly coplanar and the dihedral angle between the 2 aromatic rings is 3.04(8)°. The molecules, with strong intramolecular O--H...O hydrogen bonding, are linked by weak van der Waals interactions in the 3-dimensional network. The molecular geometry, determined using X-ray diffraction techniques, was also calculated with the density functional theory (DFT), employing the hybrid exchange-correlation functional B3LYP. Experimental and theoretical IR spectra of the compound were also calculated for comparison. The results of the experimental and theoretical calculations are compared in this study.
(E)-2-[(2-Ethylphenyl)iminiomethyl]-6-hydroxyphenolate
(Acta Crystallographica Section E, 2010) Yazıcı, Serap; Albayrak, Çiğdem; Gümrükçüoğlu, İsmail; Şenel, İsmet; Büyükgüngör, Orhan
The molecule of the title compound, C15H15NO2, crystallizes in a zwitterionic form, and displays an E configuration about the C=N bond. The dihedral angle between the two aromatic rings is 5.59 (6)°. An intramolecular N-H...O hydrogen bond generates an S(6) ring motif. In the crystal structure, pairs of molecules are linked into centrosymmetric R22(10) dimers by pairs of O-H...O hydrogen bonds. Aromatic [pi]-[pi] interactions are observed between the benzene rings of adjacent dimers [centroid-centroid distance = 3.4808 (7) Å].
(E)-2-[(2-Ethylphenyl)iminomethyl]-6-methoxyphenol
(Acta Crystallographica Section E, 2010) Yazıcı, Serap; Albayrak, Çiğdem; Gümrükçüoğlu, İsmail; Şenel, İsmet; Büyükgüngör, Orhan
The molecule of the title compound, C16H17NO2, adopts the phenol-imine tautomeric form with a strong intramolecular O-H...N hydrogen bond and an E conformation with respect to the azomethine C=N bond. The dihedral angle between the aromatic rings is 21.23 (9)°. The ethyl group is disordered over two orientations with occupancies of 0.598 (6) and 0.402 (6). In the crystal, the molecules are linked into chains along the b axis by C-H...[pi] interactions.
(E)-2-[(4-Ethoxyphenyl)iminomethyl]-4-methoxyphenol
(Acta Crystallographica Section E, 2009) Özek, Arzu; Albayrak, Çiğdem; Büyükgüngör, Orhan
In the molecule of the title compound, C16H17NO3, the aromatic rings are oriented at a dihedral angle of 29.25 (8)°. An intramolecular O-H...N hydrogen bond results in the formation of a nearly planar [maximum deviation 0.034 (13) Å] six-membered ring, which is oriented at dihedral angles of 0.91 (1) and 28.91 (12)° with respect to the aromatic rings. The title molecule is a phenol-imine tautomer, as evidenced by C-O, C-N and C-C bond lengths. In the crystal, molecules are linked by intermolecular C-H...O hydrogen bonds that generate C(8) chains.
(E)-2-Acetyl-4-[(3-methylphenyl)diazenyl]phenol: an X-ray and DFT study
(Acta Crystallographica Section E, 2010) Yazıcı, Serap; Albayrak, Çiğdem; Gümrükçüoğlu, İsmail; Şenel, İsmet; Büyükgüngör, Orhan
The title compound, C15H14N2O2, an azo dye, displays a trans configuration with respect to the N=N bridge. The dihedral angle between the aromatic rings is 0.18 (14)°. There is a strong intramolecular O-H...O hydrogen bond. Geometrical parameters, determined using X-ray diffraction techniques, are compared with those calculated by density functional theory (DFT), using hybrid exchange-correlation functional, B3LYP and semi-empirical (PM3) methods.
(E)-2-Ethoxy-6-[(4-ethoxyphenyl)iminomethyl]phenol
(Acta Crystallographica Section E, 2010) Özek, Arzu; Koşar, Başak; Albayrak, Çiğdem; Büyükgüngör, Orhan
[Abstract Not Available]
(E)-2-Hydroxy-6-[(4-propylphenyl)iminiomethyl]phenolate
(Acta Crystallographica Section E, 2009) Yazıcı, Serap; Albayrak, Çiğdem; Gümrükçüoğlu, İsmail; Şenel, İsmet; Büyükgüngör, Orhan
The title compound, C16H17NO2, crystallizes with three crystallographically independent zwitterionic molecules in the asymmetric unit which differ significantly in the orientations of the propyl side chains. The dihedral angles between the two benzene rings in the three molecules are 6.17 (7), 6.75 (7) and 23.67 (7)°, respectively. In each independent molecule, an intramolecular N-H...O hydrogen bond generates an S(6) ring motif. In the crystal, each independent molecule exists as part of an O-H...O hydrogen-bonded centrosymmetric R22(10) dimer.
(E)-3-[(3-(Trifluoromethyl)phenylimino)methyl] benzene-1,2-diol: X-ray and DFT calculated structures
(2010) Koşar, Başak; Albayrak, Çiğdem; Odabaşoğlu, Mustafa; Büyükgüngör, Orhan
The crystal structure of (E)-3-[(3-(Trifluoromethyl)phenylimino)-methyl]benzene-1,2-diol was determined using X-ray diffraction and the molecular structure was investigated with density functional theory (DFT). The X-ray study showed that the title compound has a strong intramolecular O-H. . . N hydrogen bond and 3-dimensional crystal networks are primarily determined by O-H. . .O intermolecular hydrogen bonds and weak van der Waals interactions. The strong O-H. . .N bond is evidence of the preference for the phenol-imine tautomeric form in the solid state. Optimized molecular geometry was calculated with DFT at the B3LYP/6-31G(d,p) level. The results from both experiment and theoretical calculations for the title compound are compared with each other in this study.
(E)-3-[(3-(Trifluoromethyl)phenylimino)methyl]benzene-1,2-diol: X-ray and DFT calculated structures
(Turkish Journal of Chemistry, 2010) Koşar, Başak; Albayrak, Çiğdem; Odabaşoğlu, Mustafa; Büyükgüngör, Orhan
The crystal structure of (E)-3-[(3-(Trifluoromethyl)phenylimino)-methyl]benzene-1,2-diol was determined using X-ray diffraction and the molecular structure was investigated with density functional theory (DFT). The X-ray study showed that the title compound has a strong intramolecular O-H. . . N hydrogen bond and 3-dimensional crystal networks are primarily determined by O-H. . .O intermolecular hydrogen bonds and weak van der Waals interactions. The strong O-H. . .N bond is evidence of the preference for the phenol-imine tautomeric form in the solid state. Optimized molecular geometry was calculated with DFT at the B3LYP/6-31G(d,p) level. The results from both experiment and theoretical calculations for the title compound are compared with each other in this study.

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