1-(4-Chloro-3-fluoro­phen­yl)-2-[(3-phenyl­isoquinolin-1-yl)sulfan­yl]ethanone

In the title compound, C23H15ClFNOS, the isoquinoline system and the 4-chloro-3-fluoro­phenyl ring are aligned at 80.4 (1)°. The dihedral angle between the isoquinoline system and the pendant (unsubstituted) phenyl ring is 19.91 (1)°

3-Amino-4-[4-(dimethyl­amino)­phen­yl]-4,5-dihydro-1,2,5-thia­diazole 1,1-dioxide

The title compound, C10H14N4O2S, exists in the amine tautomeric form. The dihedral angle between the benzene and thia­diazo­lidine rings is 66.54 (19)°. In the crystal, mol­ecules are linked by N—H⋯O and N—H⋯N hydrogen bonds into a layer parallel to the ac plane. The layers are further linked by C—H⋯O hydrogen bonds

3-(4-Methoxy­phen­yl)-1H-isochromen-1-one

The asymmetric unit of the title compound, C16H12O3, contains two crystallographically independent mol­ecules. The isochromene ring system is planar (maximum deviation 0.024 Å) and is oriented at dihedral angles of 2.63 (3) and 0.79 (3)° with respect to the methoxy­benzene rings in the two independent mol­ecules

(E,E)-N′-{4-[(2-Benzoyl­hydrazin-1-yl­idene)meth­yl]benzyl­idene}benzo­hydrazide

In the title compound, C22H18N4O2, the mol­ecules lie across an inversion centre. The dihedral angle between the mean planes of the central and terminal benzene rings is 66.03 (2)°. The mol­ecule displays trans and anti conformations about the C=N and N—N bonds, respectively. In the crystal, N—H⋯O hydrogen bonds, with the O atoms of C=O groups acting as acceptors, link the mol­ecules into a chain along [101]

Direct and solvent-assisted keto-enol tautomerism and hydrogen-bonding interactions in 4-(m-chlorobenzylamino)-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one: a quantum-chemical study

Ozdemir, Namik/0000-0003-3371-9874; ARSLAN, N. Burcu/0000-0002-1880-1047;WOS: 000348306800019PubMed: 25617212The tautomeric equilibrium of the title triazole compound was computationally analyzed at the B3LYP/6-311++G(d,p) and MP2/6-311++G(d, p) levels of theory. The solvent effect was considered for three solvents (chloroform, methanol, and water). Two distinct mechanisms were applied: a direct intramolecular transfer using the polarizable continuum model (PCM) and a solvent-assisted mechanism. The calculations indicated that the keto form is more stable in all cases. It was found that the barrier heights for the tautomerization reaction are very high, indicating a relatively disfavored process. Although the barrier heights for solvent-assisted reactions are significantly lower than those for the unassisted tautomerization reaction, implying the importance of the superior catalytic effect of the solvents, monosolvation was not found to be sufficient for the reaction to occur. Finally, the two intermolecular hydrogen-bonding interactions in the crystal structure were investigated in the gas phase; according to the calculated energies and structural parameters, the order of stability is N3-H3 center dot center dot center dot O1>N1-H1 center dot center dot center dot O1

Synthesis, Crystal Structure and Cyclic Voltammetric Behavior of <i>N</i>-aroyl-<i>N</i>′-(4′-cyanophenyl)thioureas

Herein, two title compounds, N-benzoyl-N′-(4′-cyanophenyl)thiourea (1) and N-(4-nitrobenzoyl)-N′-(4′-cyanophenyl)thiourea (2) were synthesized in a high yield, via different applications of aroyl isocyanate and 4-aminobenzonitrile. The structure of the prepared compounds was characterized by elemental analysis and FT-IR, 1H, and 13C-NMR spectroscopic methods. The crystal structure of the title compound 1 was determined by an X-ray single-crystal technique and an intramolecular C=O…H-N hydrogen bond and intermolecular C=S…H-N and C=S…H-C hydrogen interactions, which were observed for the crystal structure. The molecular electrostatic potential (MEP) and the Mulliken atomic charges of title compounds 1 and 2 were theoretically calculated and interpreted. Cyclic voltammetric (CV) experiments for the compounds were performed with the glassy carbon electrode. The reduction in potential values of the different functional groups such as nitro and cyano in title compounds were investigated using CV curves

Tautomerism in 4-chlorophenyl benzoylcarbamodithioate: Experimental and DFT study

ARSLAN, N. Burcu/0000-0002-1880-1047; Ozdemir, Namik/0000-0003-3371-9874WOS: 000398870900025The title dithiocarbamate compound was synthesized, and characterised by means of spectroscopic and single-crystal X-ray diffraction methods. Density functional theory method with the 6-311++G(d,p) basis set was employed to affirm the spectroscopic and structural properties and also to study the tautomerism in the compound. The obtained theoretical parameters clearly support the experimental findings. Among the six structural forms of the title compound, the syn-keto-amine-thione is found to be the most stable one, and the stability sequence is as the followings: syn-keto-amine-thione > anti-enolimine-thione > anti-keto-amine-thione > anti-keto-imine-thiol > syn-keto-imine-thiol > syn-enolimine-thione. The energy difference between the anti and syn forms changes from ca. 8-59 kJ morl(-1) with or without barriers. The energetic and thermodynamic findings of the syn-lceto-amine-thione reversible arrow syn-keto-irnine-thiol reaction display that the single proton exchange is unfavoured in both directions. Although the reverse barrier energy of the anti-enol-imine-thione reversible arrow anti-keto-imine-thiol tautomeric transformation is found to be small, neither the forward nor the reverse reaction appears to happen from the thermodynamic point of view. (C) 2017 Elsevier B.V. All rights reserved.Giresun University Scientific Research Foundation [FEN-BAP-A-200515-57]We gratefully acknowledge the financial support of this work by the Giresun University Scientific Research Foundation (FEN-BAP-A-200515-57)

(E)-4-Hydroxy-N&amp;#8242;-(2-hydroxy-5-iodobenzylidene)benzohydrazide methanol monosolvate

In the title compound, C14H11IN2O3&amp;#183;CH4O, the dihedral angle between the benzene rings is 33.2&amp;#8197;(3)&amp;#176;. The molecule displays trans and anti conformations about the C=N and N&amp;#8212;N bonds, respectively. There is an intramolecular O&amp;#8212;H...N(azomethine) hydrogen bond. Intermolecular N&amp;#8212;H...O and O&amp;#8212;H...O hydrogen bonds consolidate molecules into a three-dimensional architecture

Palladium(II) complexes bearing bidentate pyridyl-sulfonamide ligands: Synthesis and catalytic applications

New palladium(II) complexes aPd(1-5)(2)], 6-10, (1-5 = bidentate pyridyl-sulfonamide ligands)) were obtained from the reaction between Pd(OAc)(2) and bidentate pyridyl-sulfonamide ligands. The synthesized compounds were characterized by elemental analysis, TG, NMR, IR and X-ray diffraction. The Pd(II) complexes 6-10 were investigated as catalysts for the oxidation of benzyl alcohol to benzaldehyde in the presence of periodic acid as the oxidant and acetonitrile as the solvent under reflux. All the complexes were moderately active catalysts for the catalytic reaction (the oxidation of benzyl alcohol to benzaldehyde), with good yields under mild conditions. (C) 2014 Elsevier Ltd. All rights reserved

Palladium(II) complexes bearing bidentate pyridyl-sulfonamide ligands: Synthesis and catalytic applications

New palladium(II) complexes aPd(1-5)(2)], 6-10, (1-5 = bidentate pyridyl-sulfonamide ligands)) were obtained from the reaction between Pd(OAc)(2) and bidentate pyridyl-sulfonamide ligands. The synthesized compounds were characterized by elemental analysis, TG, NMR, IR and X-ray diffraction. The Pd(II) complexes 6-10 were investigated as catalysts for the oxidation of benzyl alcohol to benzaldehyde in the presence of periodic acid as the oxidant and acetonitrile as the solvent under reflux. All the complexes were moderately active catalysts for the catalytic reaction (the oxidation of benzyl alcohol to benzaldehyde), with good yields under mild conditions. (C) 2014 Elsevier Ltd. All rights reserved