Search results for "SPECTRA"
showing 10 items of 3542 documents
Mannich Reactions with Amino Alcohols
2000
The condensation of resorcarenes 1 with various amino alcohols and an excess of formaldehyde was studied. The tetrabenzoxazines 2a−e were found as the only products in the reaction with 6-aminohexan-1-ol, 4-aminobutan-1-ol, and 2-aminoethanol, while 3-aminopropan-1-ol forms the tetraoxazine 3 as the main product. In the case of aminoethanols substituted at the 2-position with alkyl groups, the tetraoxazolidines 4 are the preferred reaction products, while 1-methyl aminoethanol (1-amino-propan-2-ol) yields predominantly the tetrabenzoxazine 2f. The structures of all these compounds have been confirmed by NMR spectroscopy and additionally by single-crystal X-ray analysis in the case of 2a and…
A theoretical determination of the electronic spectrum of Methylenecyclopropene
1996
The vertical electronic spectrum of methylenecyclopropene, the prototype of the nonalternant hydrocarbons known as fulvenes, has been studied using multiconfigurational second-order perturbation theory. The calculations comprise three valence states and the 3s, 3p, and 3d members of the Rydberg series converging to the first π ionization limit. Vertical excitation energies to three valence states are found at 4.13, 6.12, and 6.82 eV. The second of them corresponds to an excitation from the highest occupied σ orbital to a π* orbital, while the other two are π → π* excitations. The third transition gives rise to the most intense feature in the electronic spectrum. The results are rationalized…
Sorting of Enhanced Reference Raman Spectra of a Single Amino Acid Molecule
2014
In this contribution, we report the identification of the principal reference Raman spectra of a single cystein molecule. To that purpose, we design an active Surface Enhanced Raman Spectroscopy (SERS) template based on surfactant-less Chebyshev nanoparticles operating in a microfluidic platform. A principal component analysis is obtained from fluctuating spectra to sort the reference spectra of cystein. The assignment of Raman bands brings new insight into the conformation of an amino acid adsorbed onto gold nanoparticle.
Oxygenated germacranes from Santolina chamaecyparissus
1993
The polar fraction of an extract of Santolina chamaecyparissus ssp. squarrosa yielded six new germacrane derivatives and a novel seco-germacrane lactone. The structures have been derived from spectral data, X-ray diffraction and chemical correlations.
Non-linear optical spectra of excitons in polydiacetylene
1992
Abstract Adding long-range Coulomb interactions to the Su-Schrieffer-Heeger model makes it possible to investigate excitonic states in conjugated polymers. Various characteristic features due to these states as well as due to the electron-hole continuum can be found in the calculated non-linear optical susceptibilities. In particular the electroabsorption spectrum and the third harmonic generation intensity and its dependence on the system size are examined. Using only moderate interaction strength, various experiments in polydiacetylene can be interpreted in a consistent way.
Structural Investigation of Water/Lecithin/Cyclohexane Microemulsions by FT-IR Spectroscopy
1995
Abstract FT-IR spectra of water/lecithin/deuterated cyclohexane microemulsions as a function of water/lecithin molar ratio R ( R = [water]/[lecithin]) at various volume fractions ( O ) of the micellar phase have been recorded at 25°C. After elimination of the small spectral contributions due to deuterated cyclohexane and normalization, the shape of the C–H stretching band due to lecithin has been found dependent upon R and O whereas that of the O–H stretching band has been found dependent only upon R . The change in shape of the C–H band was interpreted in terms of a modification of the lecithin alkyl chain packing order. The analysis of the O–H band provides evidence that the hydroxylic gr…
Binding and Fluorescent Sensing of Dicarboxylates by a Bis(calix[4]pyrrole)-Substituted BODIPY Dye
2013
A bis(calix[4]pyrrole)-substituted BODIPY ditopic receptor 1 has been synthesised and characterised. The binding and sensing properties of 1 towards several aliphatic and aromatic dicarboxylates have been evaluated by using UV/Vis fluorescence and 1H NMR spectroscopy. The receptor strongly binds linear α,ω-dicarboxylates of appropriate lengths (C9 and C10) by acting as a cleft. For all dicarboxylates, the binding event is detected by a bathochromic shift in the UV/Vis spectra of the receptor and by strong quenching of its fluorescence.
Synthesis of 1H-imidazo[3′,4′:4,5]thieno[2,3-b]pyridines. A new ring system
1984
A facile and convenient synthesis of the title compounds is described, using as starting materials the 2-nitro-3-aminothieno[2,3-b]pyridines. Mass spectral data of the above mentioned compounds are briefly discussed.
Synthesis of (+)-pechueloic acid and (+)-aciphyllene. Revision of the structure of (+)-aciphyllene
2007
Abstract 1α H ,7α H ,10α H -Guaia-4,11-dien-3-one and its 1β H ,10β H diastereomer, easily obtained from (+)-dihydrocarvone, are good starting materials for the synthesis of natural guaiane derivatives. Allylic oxidation of the 1α H ,10α H isomer gave as main product its 13-hydroxy derivative and a small amount of (+)-7β-hydroxy-1α H ,10α H -guaia-4,11-dien-3-one, whereas the 1β H ,10β H diastereomer afforded selectively the (−)-7α-hydroxy-1β H ,10β H enantiomer in excellent yield. From the 13-hydroxy derivative (+)-pechueloic acid and (+)-methyl pechueloate were synthesized. Deoxygenation at C 3 of the 1β H ,10β H guaiadienone afforded a guaiadiene with the reported structure for aciphylle…
Complex tauto- and rotamerism of 2-(R-phenyl)-1,2,3,4-tetrahydroquinazolines
2005
Detailed NMR spectral analysis of CDCl3 solutions of 2-(R-phenyl)-1,2,3,4-tetrahydroquinazolines reveals three or four tautomeric forms. Apart from 2-[(benzylideneamino)methyl]aniline, the other chain tautomeric forms are present only in minor quantities. In general, electron-donating substituents increase the contribution of all chain forms. Lowering the temperature of the CDCl3 solution of 2-(R-phenyl)-1,2,3,4-tetrahydroquinazolines decreases the content of the 2-[(benzylideneamino)methyl]aniline form. At the same time, the amount of the ring form increases. Opening of the tetrahydropyrimidine ring in 2-(R-phenyl)-1,2,3,4-tetrahydroquinazolines was found to be an endothermic process espec…