Search results for "Spectroscopy"
showing 10 items of 10293 documents
Fe Mossbauer spectroscopy as a tool in astrobiology
2006
The element Fe and Fe-bearing minerals occur ubiquitously throughout the field of astrobiology. Cycling between the various oxidation states of Fe provides a source of energy available for life. Banded iron formations may record the rise of oxygenic photosynthesis. The distribution of Fe between Fe-bearing minerals and its oxidation states can help to characterize and understand ancient environments with respect to the suitability for life by constraining the primary rock type and the redox conditions under which it crystallized, the extent of alteration and weathering, the type of alteration and weathering products, and the processes and environmental conditions for alteration and weatheri…
Acid-Base Properties of 2:1 Clays. I. Modeling the Role of Electrostatics
2010
We present a theoretical investigation of the titratable charge of clays with various structural charge (sigma(b)): pyrophyllite (sigma(b) = 0 e x nm(-2)), montmorillonite (sigma(b) = -0.7 e x nm(-2)) and illite (sigma(b) = -1.2 e x nm(-2)). The calculations were carried out using a Monte Carlo method in the Grand Canonical ensemble and in the framework of the primitive model. The clay particle was modeled as a perfect hexagonal platelet, with an "ideal" crystal structure. The only fitting parameters used are the intrinsic equilibrium constants (pK(0)) for the protonation/deprotonation reactions of the broken-bond sites on the lateral faces of the clay particles, silanol, =SiO(-) + H(+) --=…
A convenient route for the preparation of the monohydride catalyst trans-[RuCl(H)(dppe)2] (dppe=Ph2PCH2CH2PPh2): improved synthesis and crystal struc…
2013
Abstract A novel and improved room temperature synthesis of the monohydride catalyst trans-[RuCl(H)(dppe)2] complex (1, dppe (1,2-bis(diphenylphosphino)ethane) = Ph2PCH2CH2PPh2) proceeds through oxidation of methanol (the solvent) by the pentacoordinated cis-[RuCl(dppe)2][PF6] complex and t-BuOK as the base is described. Compound 1 was fully characterized by NMR (1H, 13C, 31P), ESI-MS(TOF +), FTIR and elemental analysis. The X-ray structure of 1 was reported for the first time and unambiguously confirms the trans-configuration of the complex.
Theoretical spectroscopy of organic systems
1999
Abstract The complete active space (CAS) SCF method in conjunction with the multiconfigurational second-order perturbation theory (CASPT2) has been applied to study the electronically excited states of basic organic compounds. As shown in the lecture with a number of examples, the CASPT2 method is capable of yielding accurate results for relative energies and other properties of excited states, provided that flexible one-electron basis sets are employed. The applications comprise an ample range of systems and problems, including polyenes, conjugated and unconjugated dienes, alternant and nonalternant hydrocarbons, polyenals, etc. As a whole these studies enable both qualitative and quantita…
Isotopic Effect on the Kinetics of the Belousov-Zhabotinsky Reaction
2007
In this work we present results about the deuterium isotope effect on the global kinetics of a Belousov-Zhabotinsky reaction in batch conditions. A nonlinear dependence of the Induction Period upon the percentage of deuterated reactants was found. The isotopic effect on the bromination reaction of malonic acid was evaluated.
Photocatalytic oxidation of gaseous toluene on polycrystalline TiO2: FT-IR investigation of surface reactivity of different types of catalysts
2000
Commercial TiO 2 Merck and TiO 2 Degussa P25 powders were employed as the catalysts for the photo-oxidation of toluene. By using TiO 2 Merck benzaldehyde was found in gas phase as the main product of the toluene partial oxidation. After an initial transient period, this catalyst exhibited a high stability in the presence of water vapour in the gaseous mixture, whereas the photoproduction of benzaldehyde sharply decreases after removal of H 2 O from the feed IR spectra of the used catalyst revealed that in the absence of water vapour benzaldehyde is molecularly held on the catalyst surface. This feature was confirmed by co-adsorbing benzaldehyde and water on the fresh catalyst. By contrast, …
Synthesis and characterisation of N-glycosyl amines from the reaction between 4,6-O-benzylidene-D-glucopyranose and substituted aromatic amines and a…
2001
Twelve N-glycosyl amines were synthesised using 4,6-O–benzylidene-D-glucopyranose and different substituted aromatic amines, including some diamines that resulted in bis-glycosyl amines. Another set of six N–glycosyl amines was synthesised using different hexoses and pentoses and 2–(o–aminophenyl)benzimidazole. All compounds were isolated as solid products and purified, their elemental compositions were established, and these were characterised by NMR (1H and 13C), UV–Vis, and FTIR spectroscopy, by FAB mass spectrometry (molecular-ion peaks gave molecular weights), and by their optical rotations. While the protected saccharide, 4,6-O-benzylidene-D-glucopyranose, exists as a mixture of β and…
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.