Search results for "Spectral"

Ab Initio Studies of Disilazanes:  Structures and Vibrational Properties of Hexachloro-, Hexamethyl-, and Tetrachlorodisilazane

1999

The structures of hexachlorodisilazane, NH(SiCl3)2, and hexamethyldisilazane, NH(SiMe3)2, have been calculated at HF/6-31G* and MP2/6-31G* levels. Both contain planar HNSi2 skeletons and show the expected staggering of the substituents as seen along the Si‚‚‚Si direction, as previously found in the electron diffraction structure of the hexamethyl compound. Unlike the latter, however, the ab initio structures both belong to the C2 point group. Force fields for these two molecules and for tetrachlorodisilazane, NH(SiHCl 2)2, were calculated at the HF level and scaled to produce vibration frequencies for comparison with previously obtained spectra. For NH(SiCl3)2, all but five of the fundament…

A correlative IR, MS, 1H, 13C and 15N NMR and theoretical study of 4-arylthiazol-2(3H)-onesElectronic supplementary information (ESI) available: NMR …

2002

Sixteen 4-arylthiazol-2(3H)-ones (3) were synthesised by cyclisation of α-thiocyanatoacetophenones (1) in acid solution. They appear to prefer greatly the oxo tautomeric forms. In CCl4 solution an equilibrium between the free CO bond and a “dimeric” hydrogen-bonded form exists in which the latter predominates. Several IR and NMR (1H, 13C and 15N) spectral properties are shown to correlate with Hammett σ-values and/or atomic Mulliken charges and bond orders, the latter being estimated by PM3 or AM1 semiempirical methods. The electron-impact mass spectra were also recorded and the fragmentation mechanisms interpreted in terms of the energetics of the ionic species. In addition, the geometric …

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.

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 …

Sun Induced Fluorescence Calibration and Validation for Field Phenotyping

2018

Reliable measurements of Sun Induced Fluorescence (SIF) require a good instrument characterization as well as a complex processing chain. In this paper, we summarize the state of the art SIF retrieval methods and measurements platforms for field phenotyping. Furthermore, we use HyScreen, hyperspectral-imaging system for top of canopy measurements of SIF, as an example of the instrument requirements, data process, and data validation needed to obtain reliable measurements of SIF.