Water-mediated conformer optimization in benzo-18-crown-6-ether/water system
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منابع مشابه
Water-mediated conformer optimization in benzo-18-crown-6-ether/water system.
The conformation of benzo-18-crown-6-ether (B18C6) and its encapsulation of water molecules in a supersonic beam are investigated by laser induced fluorescence (LIF), UV-UV hole-burning, IR-UV double resonance (IR-UV DR), and resonance-enhanced multiphoton ionization (REMPI) spectroscopy with the aid of density functional theory (DFT) calculations at the B3LYP/6-31+G* level. At least four B18C6...
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The conformation of benzo-18-crown-6-ether (B18C6) and its water encapsulation in a supersonic beam are investigated by laser-induced fluorescence (LIF), UV-UV hole-burning, IR-UV double-resonance (IR-UV DR), and resonance-enhanced multiphoton ionization (REMPI) spectroscopy with the aid of density functional theory (DFT) calculations at the B3LYP/6-31+G* level. At least four B18C6 conformers a...
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The coextraction of water with benzo-15-crown-5 (B1SC5), benzo-18-crown-6 (B18C6) and the B18C6-K+ complex into seven low-polar solvents, i.e., carbon tetrachloride (CTC), chloroform (CF), dichloromethane (DCM), 1,2-dichloroethane (1,2-DCE), benzene (BZ), chlorobenzene (CB) and o-dichlorobenzene (o-DCB), has been investigated. The mean hydration number, nH2O, of these solutes in the water-satur...
متن کاملDibenzo-18-crown-6
The asymmetric unit of the title compound, C(20)H(24)O(6), contains two mol-ecules that are identical within standard deviations concerning bond lengths and angles as well as their conformations. In the crystal structure, weak C-H⋯O inter-actions help to consolidate the packing.
متن کاملDiaquabromidocopper(II)–18-crown-6–water (1/1/2)
In the title compound, [CuBr(2)(H(2)O)(2)]·C(12)H(24)O(6)·2H(2)O, the Cu(II) atom, which is situated on an inversion centre and has a slightly distorted square-planar geometry, and the two coordinated water mol-ecules are linked to the 18-crown-6 macrocycles by O-H⋯O hydrogen bonds. The water mol-ecule of crystallization further links the metal complex and the crown ether macrocycles into a cha...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2009
ISSN: 1463-9076,1463-9084
DOI: 10.1039/b909618c