Search results for "Spectral"

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…

Effect of S1 Torsional Dynamics on the Time-Resolved Fluorescence Spectra of 9,9‘-Bianthryl in Solution

1997

Time-resolved fluorescence spectra of 9,9‘-bianthryl (BA) were measured in methylcyclohexane (MCH) and a Decalin−isooctane (D−ISOO) mixture at several temperatures between 127 and 200 K. A suitable...

Photodissociation of Formyl Fluoride in Rare Gas Matrixes

2006

Photodissociation of formyl fluoride (HCOF) is studied in Ar, Kr, and Xe matrixes at 248 and 193 nm excitation by following spectral changes in the infrared absorption spectra. In all matrixes, the main photodissociation products are CO/HF species, including CO-HF and OC-HF complexes and thermally unstable CO/HF species (a distorted CO/HF complex or a reaction intermediate), which indicate negligible cage exit of atoms produced via the C-F and C-H bond cleavage channels. However, the observation of traces of H, F, CO, CO(2), F(2)CO, FCO, and HRg(2)(+) (Rg = Kr or Xe) in Kr and Xe matrixes would imply some importance of other reaction channels too. The analysis of the decay curves of the pre…

Bonandiol: A new, irregular, monocyclic diterpene from (L.) Halacsy (umbelliferae)

1984

A new, irregular, monocyclic diterpene, bonandiol (1), has been isolated from Bonannia graeca. The structure of bonandiol has been deduced from spectral data and chemical evidence.

Theoretical Studies of the Electronic Spectra of Organic Molecules

1995

The complete active space (CAS) SCF method in conjunction with multiconfigurational second-order perturbation theory (CASPT2) has been used to study the electronic spectra of a large number of molecules. The wave functions and the transition properties are computed at the CASSCF level, while dynamic correlation contributions to the excitation energies are obtained through the perturbation treatment. The methods yield energies, which are accurate to at least 0.2 eV, except in a few cases, where the CASSCF reference function does not characterize the electronic state with sufficient accuracy. The applications comprise: the polyenes from ethene to octatetraene (cis- and trans-forms); a number …

Studies on the synthesis of heterocyclic compounds. Part IV. Further investigation of the pschorr reaction with some pyrazole derivatives

1980

Thermal decomposition of the diazonium sulfate derived from N-methyl-(1-phenyl-3-methylpyrazol-5-yl)-2-aminobenzamide afforded products formulated as 1-phenyl-3-methyl[2]benzopyrano[4,3-c]pyrazol-5-one (yield 10%), 1,4-dimethyl-3-phenylpyrazolo[3,4-c]isoquinolin-5-one (yield 10%), N-methyl-(1-phenyl-3-methylpyrazol-5-yl)-2-hydroxybenzamide (yield 8%) and 4′-hydroxy-2,3′-dimethyl-1′-phenylspiro[isoindoline-1,5′-[2]-pyrazolin]-3-one (yield 20%). Decomposition of the diazonium sulfate derived from N-methyl-(1,3-diphenylpyrazol-5-yl)-2-aminobenzamide gave products formulated as 7,9-dimethyldibenzo[e,g]pyrazolo[1,5-a][1,3]-diazocin-10-(9H)one (yield 8%), 4-methyl-1,3-diphenylpyrazolo[3,4-c]isoqu…

Retrieval of chlorophyll content and LAI of crops using hyperspectral techniques: application to PROBA/CHRIS data

2008

Hyperspectral/multiangular data allow the retrieval of important vegetation properties at canopy level, such as the Leaf Area Index (LAI) and Leaf Chlorophyll Content. Current methods are based on the relationship between biophysical properties and retrievals from those spectral bands (from the complete hyperspectral/multiangular information) where specific absorption features are present within the considered spectral range. Furthermore, new sensors such as PROBA/CHRIS provide continuous hyperspectral reflectance measurements that can be considered as a continuous function of wavelength. The mathematical analysis of these continuous functions allows a new way of exploiting the relationship…

Multivariate correlation between13C and31P NMR spectral data on dissolved lignin and the combustion properties of kraft black liquor

1999

Rotational spectra of isotopic species of silyl fluoride. Part II: theoretical and empirical equilibrium structure

2010

Abstract The equilibrium structure of silyl fluoride, SiH 3 F, has been reinvestigated using both theoretical and experimental data. With respect to the former, quantum-chemical calculations at the coupled-cluster level have been employed together with extrapolation to the basis set limit, consideration of higher excitations in the cluster operator, and inclusion of core correlation as well as relativistic corrections ( r (Si–F) = 1.5911 A, r (Si–H) = 1.4695 A, and ∠FSiH = 108.30°). A semi-experimental equilibrium structure has been determined based on the available rotational constants for the various isotopic species of silyl fluoride ( 28 SiH 3 F, 28 SiD 3 F, 29 SiH 3 F, 29 SiD 3 F, 30 S…

<strong>QUANTITATIVE QUANTUM MECHANICAL NMR ANALYSIS: THE SUPERIOR TOOL FOR ANALYSIS OF BIOFLUIDS</strong>

2016

Almost automatic quantitative analysis of biofluids is now behind only a few clicks from sample to EXCEL table after minimal sample preparation (move 0.3 ml sample into NMR tube and add buffer), without separations, calibration and reference materials, even for unknown compounds!  Each organic compound with protons gives a highly diagnostic and unique NMR spectrum which is practically identical with any spectrometer operating at certain field. A distinctive feature of high-resolution 1D NMR spectra is that even the most complex spectrum of a compound can be described by a few spectral parameters within experimental accuracy, employing a quantum mechanical theory. The NMR spectral parameters…