Search results for "ZOL"

showing 10 items of 4792 documents

Theoretical absorption and emission spectra of 1H- and 2H-benzotriazole

2003

Excitation energies, dipole moments, and transition properties for the lowest-lying 1(π, π*) and 1(n, π*) electronic states of two benzotriazole tautomers have been studied at the complete active space (CAS) SCF and multiconfigurational second-order perturbation (CASPT2) levels. With these results, the UV absorption spectra of 1H- and 2H-benzotriazole were first described individually, and then they were considered simultaneously in order to better understand the experimental, observed spectrum of benzotriazole. Aspects of the fluorescence of the compound have been also analyzed. The spectrum of benzotriazole is finally related to those of other azo-compounds.

BenzotriazoleAbsorption spectroscopyGeneral Physics and AstronomyPhotochemistryTautomerSpectral lineBond lengthchemistry.chemical_compoundDipolechemistryPhysical chemistryComplete active spaceEmission spectrumPhysical and Theoretical ChemistryPhys. Chem. Chem. Phys.
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Inhibitoren der Korrosion 30 (1,2) - Vergleichende Studien über das Verhalten bekannter und bisher unbekannter Inhibitoren der Korrosion des Kupfers …

1985

Folgende Verbindungen wurden auf ihre Fahigkeit zur Inhibierung der Korrosion von Kupferproben unter Standardbedingungen uberpruft: Benzotriazol (BTA), 5-Aminotetrazol-monohydrat (5-AT), 2,5-Diphenyl-3-(m-chlorphenyl)-tetrazolium-nitrat (Tetrazin-B), α- und β-Naphthylamin, Phenylthioharnstoff, Xanthanwasserstoff, 2-Mercaptothiazolin (2-MT) und Kupferron. Folgende Messungen wurden durchgefuhrt: Bestimmung der Geschwindigkeit der Sauerstoffaufnahme im Schuttelversuch und pH-statische Verfolgung des Korrosionsverlaufs in Abhangigkeit (a) von der Konzentration des Inhibitors, (b) dem Verteilungszustand der Kupferprobe (Korn, Staub, Blech), (c) der Anwesenheit von Cu2+-Ionen und (d) dem pH-Wert.…

BenzotriazoleChemistryMechanical EngineeringMetals and Alloyschemistry.chemical_elementGeneral MedicineCopperSurfaces Coatings and Filmschemistry.chemical_compoundMechanics of MaterialsMaterials ChemistryCupferronEnvironmental ChemistryAmmoniumNuclear chemistryMaterials and Corrosion
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1-Benzyl-1H-benzotriazole

2012

In the title compound, C13H11N3, the benzotriazole ring system is essentially planar, with a maximum deviation of 0.0173 (18) Å, and forms a dihedral angle of 75.08 (8)Å with the phenyl ring. In the crystal, pairs of weak C—H...N hydrogen bonds form inversion dimers. In addition, there are weak C—H...π(arene) interactions and weak π–π stacking interactions, with a centroid–centroid distance of 3.673 (11) Å.

BenzotriazoleCrystallographyChemistryHydrogen bondMaximum deviationStacking1h benzotriazoleGeneral ChemistryDihedral angleCondensed Matter PhysicsBioinformaticsRing (chemistry)Organic PapersCrystalCrystallographychemistry.chemical_compoundQD901-999General Materials ScienceActa Crystallographica Section E
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1-Benz­yloxy-1H-benzotriazole

2012

In the title compound, C13H11N3O, the dihedral angle between the benzotriazole ring system [maximum deviation = 0.027 (16) Å] and the benzene ring is 10.28 (9)°. The C—C—O—N bond adopts an anti conformation [torsion angle = −177.11 (16)°]. In the crystal, the molecules interact via weak C—H...π interactions and aromatic π–π stacking [centroid-to-centroid distance = 3.731 (12) Å].

BenzotriazoleCrystallographyMaximum deviationStackingGeneral ChemistryDihedral angleCondensed Matter PhysicsRing (chemistry)BioinformaticsOrganic PapersCrystalCrystallographychemistry.chemical_compoundchemistryQD901-999Alkane stereochemistryGeneral Materials ScienceBenzeneActa Crystallographica Section E: Structure Reports Online
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1-Benzyl-1H-benzotriazole 3-oxide monohydrate

2012

In the title hydrate, C13H11N3O·H2O, the benzotriazole ring system is planar (r.m.s. deviation = 0.007 Å) and is almost orthogonal to the phenyl ring to which it is linked by a methylene group, forming a dihedral angle of 81.87 (15)°. In the crystal, molecules are linked into chains along [001] by O—H...O hydrogen bonds. The chains are consolidated into a three-dimensional architecture by C—H...O, C—H...π and π–π [centroid–centroid distance between the five- and six-membered rings of the benzotriazole ring system = 3.595 (3) Å] interactions.

BenzotriazoleHydrogen bond1h benzotriazoleOxideGeneral ChemistryDihedral angleCondensed Matter PhysicsRing (chemistry)BioinformaticsOrganic Paperslcsh:ChemistryCrystalchemistry.chemical_compoundCrystallographylcsh:QD1-999chemistryGeneral Materials ScienceHydrateActa Crystallographica Section E Structure Reports Online
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1-Mesitylmethyl-1Hbenzotriazole 3-oxide.

2010

In the title compound, C16H17N3O, the benzotriazole ring forms a dihedral angle of 77.25 (6)° with the phenyl ring. The benzotriazole ring is essentially planar with a maximum deviation of 0.012 (19) Å. Weak intermolecular C—H...O hydrogen bonds form R22(10) motifs. The crystal packing is consolidated by π—π interactions with centroid–centroid distances of 3.5994 (12) Å together with very weak C—H...π interactions.

BenzotriazoleHydrogen bondMaximum deviationOxideGeneral ChemistryDihedral angleCondensed Matter PhysicsRing (chemistry)BioinformaticsOrganic Paperslcsh:ChemistryCrystalCrystallographychemistry.chemical_compoundlcsh:QD1-999chemistryGeneral Materials ScienceActa crystallographica. Section E, Structure reports online
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1-Benzyl-1H-benzotriazole 3-oxide-1-hy-droxy-1H-benzotriazole (1/1).

2012

In the title compound, C6H5N3O·C13H11N3O, the benzotriazole ring system in the 1-benzyl-1H-benzotriazole 3-oxide (A) molecule is close to being planar (r.m.s. deviation = 0.011 Å); its mean plane forms a dihedral angle of 67.56 (7)° with that of the attached phenyl ring. The benzotriazole ring system in the 1-hydroxybenzotriazole (B) molecule is also close to being planar (r.m.s. deviation = 0.010 Å). In the crystal, weak C—H...O and C—H...π interactions are present. TheAandBmolecules are linked by an O—H...N hydrogen bond.

BenzotriazoleHydrogen bondOxide1h benzotriazoleGeneral ChemistryDihedral angleCondensed Matter PhysicsRing (chemistry)BioinformaticsOrganic PapersCrystalchemistry.chemical_compoundCrystallographychemistryMoleculeGeneral Materials ScienceActa crystallographica. Section E, Structure reports online
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Synthesis and photovoltaic performance of the porphyrin based sensitizers with 2H-[1,2,3]triazolo[4,5-c]pyridine and benzotriazole as auxiliary accep…

2017

Abstract Two novel zinc porphyrin dyes containing either benzotriazole or 2 H -[1,2,3]triazolo[4,5- c ]pyridine as auxiliary acceptors, respectively, were synthesized for dye-sensitized solar cells. These two auxiliary acceptors were firstly applied into porphyrin based dyes. The photophysical and electrochemical properties of the dyes were investigated. These two dyes show the whole visible light absorption when they are adsorbed on the TiO 2 film, which means that they are promising sensitizers for dye-sensitized solar cells. The absorption intensity of the triazolopyridine containing dye is higher than that of the benzotriazole containing dye, resulting in a better light harvesting. Thus…

BenzotriazoleProcess Chemistry and TechnologyGeneral Chemical EngineeringEnergy conversion efficiency02 engineering and technology010402 general chemistry021001 nanoscience & nanotechnologyElectrochemistryPhotochemistry01 natural sciencesPorphyrin0104 chemical scienceslaw.inventionchemistry.chemical_compoundchemistrylawPyridineSolar cellTriazolopyridine0210 nano-technologyVisible spectrumDyes and Pigments
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Synthesis and Biological Properties of Benzothiazole, Benzoxazole, and Chromen-4-one Analogues of the Potent Antitumor Agent 2-(3,4-Dimethoxyphenyl)-…

2008

New fluorinated 2-aryl-benzothiazoles, -benzoxazoles, and -chromen-4-ones have been synthesized and their activity against MCF-7 and MDA 468 breast cancer cell lines compared with the potent antitumor benzothiazole 5. Analogues such as 9a, b and 12a, d yielded submicromolar GI50 values in both cell lines; however, none of the new compounds approached 5 in terms of antitumor potency. For 5, binding to the aryl hydrocarbon receptor appeared to be necessary but not sufficient for growth inhibition.

BenzoxazolesBicyclic moleculebiologyStereochemistryCell CycleAntineoplastic AgentsBreast NeoplasmsBenzoxazoleAryl hydrocarbon receptorChemical synthesisIn vitroStructure-Activity Relationshipchemistry.chemical_compoundReceptors Aryl HydrocarbonchemistryBenzothiazoleCell Line TumorDrug Discoverybiology.proteinHumansMolecular MedicineStructure–activity relationshipBenzopyransBenzothiazolesGrowth inhibitionJournal of Medicinal Chemistry
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CCDC 1564495: Experimental Crystal Structure Determination

2017

Related Article: Fernando Rabasa-Alcañiz, Javier Torres, María Sánchez-Roselló, Tomás Tejero, Pedro Merino, Santos Fustero, Carlos del Pozo|2017|Adv.Synth.Catal.|359|3752|doi:10.1002/adsc.201700975

Benzyl [(3aR5S9bR)-7-fluoro-3-methyl-9b-(trifluoromethyl)-133a459bhexahydronaphtho[21-c]isoxazol-5-yl](hydroxy)carbamateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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