DFT studies on tautomeric preferences. Part 3: Proton transfer in 2-(8-acylquinolin-2-yl)-1,3-diones
نویسندگان
چکیده
منابع مشابه
Effect of benzoannulation on tautomeric preferences of 4,6-di(pyridin-2-yl)cyclohexane-1,3-dione
Density functional theory (DFT) calculations at the B3LYP/6-311+G(d,p) level show that 4,6-di(pyridin-2-yl)cyclohexane-1,3-dione is a labile compound. On the other hand, its dienolimine tautomer (4,6-di(pyridin-2-yl)cyclohaxa-1,3-diene-1,3-diol) seems stable enough to be present in vacuum. Alternatively the equilibriated species are (i) dienolimine and enolimine-enaminone ((6Z)-3-hydroxy-6-(pyr...
متن کامل(2-Chloro-8-methylquinolin-3-yl)methanol
The mol-ecule of title compound, C(11)H(10)ClNO, is close to being planar (r.m.s deviation for the non-H atoms = 0.017 Å). In the crystal, mol-ecules inter-act by way of O-H⋯O hydrogen bonds, generating C(2) chains propagating in [010]. The crystal structure is consolidated by C-H⋯π inter-actions and aromatic π-π stacking inter-actions [centroid-centroid distance = 3.661 (2) Å].
متن کامل(E)-2-[2-(3-Fluorophenyl)ethenyl]quinolin-8-yl acetate
In the crystal of the title compound, C(19)H(14)FNO(2), the mol-ecules are linked by C-H⋯O hydrogen bonds in translational chains along the b axis. The dihedral angles formed by the quinoline system with the fluoro-benzene ring and the acet-oxy group are 8.15 (3) and 77.42 (4)°, respectively.
متن کامل3-(1H-Benzimidazol-2-yl)-2-chloro-8-methylquinoline
Two independent mol-ecules of the title compound, C(17)H(12)ClN(3), are present in the structure. The angle between the planes defined by the atoms of the benzimidazole unit and the quinoline unit are 45.2 (3) and 44.0 (3)°, indicating an essentially identical conformation for both mol-ecules. Each of the independent mol-ecules is linked with a symmetry equivalent by an inter-molecular N-H⋯N hy...
متن کاملMethyl (2E)-2-{[(2-methylquinolin-8-yl)oxy]methyl}-3-(thiophen-2-yl)acrylate
In the mol-ecule of the title compound, C(19)H(17)NO(3)S, the dihedral angle formed by the quinoline ring system and the thio-phene ring is 83.15 (8)°. In the crystal, C-H⋯O hydrogen bonds link the mol-ecules into a C(8) chain running along the b axis. The packing of the mol-ecules is further influenced by C-H⋯π inter-actions.
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ژورنال
عنوان ژورنال: Structural Chemistry
سال: 2010
ISSN: 1040-0400,1572-9001
DOI: 10.1007/s11224-010-9642-6