Search results for "SPECTRA"

Ab initio study of the tautomeric forms of some quinolinediones

1995

Abstract 7,8-dihydroquinoline-4,5 (1 H ,6 H )-dione ( 1 ) and 7,8-dihydroquinoline-2,5-(1 H ,6 H )-dione ( 2 ) in their tautomeric oxo and hydroxy forms have been studied by ab initio Hartree-Fock calculations; tautomerization energies predict a more stable hydroxy structure having an intramolecular hydrogen bond for compound 1, whereas the oxo form is slightly-preferred for compound 2. Fourier Transform-Infra Red (FT-IR) spectra in CHCl 3 solution indicate that the predicted most stable tautomers in the vapour phase remain as such.

Solid state NMR studies of gels derived from low molecular mass gelators

2016

The emergence of NMR crystallography provides a unique opportunity to study solids, gels and xerogels, thereby providing ample information to elucidate molecular packing in the native gel. This review details the importance as well as the application of solid state NMR spectroscopy combined with other analytical tools to study gels derived from low molecular mass organo- and hydrogelators.

ChemInform Abstract: Ferric Phosphite: Dimers of Face-Sharing Fe(III)O6 Octahedra. Crystal Structure Redetermination, Moessbauer Spectra, Magnetic Su…

2010

Photoelectron spectrum of poly(methyl-n-propylsilane): a valence band theoretical interpretation

1996

Abstract The results of a theoretical investigation of the photoelectron spectrum of poly(methyl-n-propylsilane) are reported. The simulation of the UPS spectrum has been obtained from band structure calculations performed using the valence effective Hamiltonian method (VEH). The theoretical spectrum is fully consistent with the experimental UPS spectrum, and an excellent quantitative agreement is observed when the energies of the main peaks of both spectra are compared. A complete analysis of the contributions to the main peaks, together with a detailed interpretation of all the photoemission bands observed in the experimental spectrum have also been performed.

Tetrahedra from Aryleneethenylenes – From small Molecules to Luminescent Glasses

2004

AbstractThe fourfold Horner olefination of tetraphenylmethane or –silane with fourp-methyl- phosphonate groups and a variety of aromatic aldehydes with donor groups or extended conjugated systems results in the formation of tetrahedra from four chromophores connected via a central atom. Electronic spectra in solution reveal an electronic interaction between the π-systems. In the solid state, the emission of compounds with a dense packing is nearly identical to the solution spectra, more open structures show significant red shifts. The emission of scaffolds with 1-styrylpyrene chromophores is nearly completely quenched. Most of these tetrahedra are thermally stable up to 420°C. Depending on …

Statistical Properties of Generalized Strain Criterion for Multiaxial Random Fatigue

1989

ABSTRACT Statistical properties of generalized criterion of the maximum shear and normal strains on the fracture plane have been presented, Functions of probability distribution and spectral density of the equivalent strain have been analysed on the assumption that a random tensor of strain state is a six-dimensional stationary and ergodic Gaussian process. The expected value and variance of the equivalent strain have been determined as well. From spectral analysis a new limitation has been derived for extension of some multiaxial cyclic fatigue criteria to random loadings. It is connected with the fact that in some cases the frequency band of the equivalent strain is greater than that for …

The electronic spectra of 2-(2′-hydroxybenzoyl)pyrrole and 2-(2′-methoxybenzoyl)pyrrole: a theoretical study

2005

The gas-phase electronic spectra of 2-(2 0 -hydroxybenzoyl)pyrrole and 2-(2 0 -methoxybenzoyl)pyrrole have been determined using multiconfigurational perturbation theory (CASPT2). Solvatochromic spectral shifts for these molecules have been measured in cyclohexane and methanol and the electrostatic components of these shifts have been estimated using the vertical electrostatic model (VEM 4.2) developed for the configuration interaction with single excitations model implemented with the intermediate neglect of differential overlap Hamiltonian (CIS/INDO/ S2). Comparison between theory and experiment and an interpretation of the main spectral differences between the two substituted pyrroles an…

Astronomical calibration of the Valanginian and the Hauterivian stages (lower cretaceous) : paleoclimatic and paleooceanographic implications

2013

Orbital floating time scales are proposed for the Valanginian Stage and part of the Hauterivian Stage (Early Cretaceous). These are based on the identification of the eccentricity cycles from spectral analyses performed on high-resolution climatic proxies measured on hemipelagic marl-limestone alternations. Five reference sections were analysed in the Vocontian Basin (SE France), spanning the entire Valanginian. A duration of 5,08 myr is proposed for the Valanginian Stage from the identification of the 405-kyr eccentricity cycle. The time frame proposed, combined with available radiometric ages, shows that the mid-Valanginian 13C positive excursion (namely the Weissert Event) occurs prior …

The synthesis of fluorinated heteroaromatic compounds. Part 2. Five-membered rings with two heteroatoms. A review

2007

Photometric and Spectroscopic Properties of Type Ia Supernova 2018oh with Early Excess Emission from the $Kepler$ 2 Observations

2019

Supernova (SN) 2018oh (ASASSN-18bt) is the first spectroscopically-confirmed type Ia supernova (SN Ia) observed in the $Kepler$ field. The $Kepler$ data revealed an excess emission in its early light curve, allowing to place interesting constraints on its progenitor system (Dimitriadis et al. 2018, Shappee et al. 2018b). Here, we present extensive optical, ultraviolet, and near-infrared photometry, as well as dense sampling of optical spectra, for this object. SN 2018oh is relatively normal in its photometric evolution, with a rise time of 18.3$\pm$0.3 days and $\Delta$m$_{15}(B)=0.96\pm$0.03 mag, but it seems to have bluer $B - V$ colors. We construct the "uvoir" bolometric light curve hav…