Search results for " Chemistry"

MQDO theoretical study of the C1Π–X1Σ+ band system of HCl

2008

Abstract Oscillator strengths for P, Q and R rotational lines belonging to the (0, v ″ = 0, 1) and (1, v ″ = 0, 1) bands for the C 1 Π–X 1 Σ + system of HCl have been theoretically studied. The calculations have been performed by following the molecular quantum defect orbital methodology, which has earlier proved to yield accurate intensities for transitions involving Rydberg states in a variety of molecular species. The results appear to be in good accord with the available experimental values. Predictions of a number of unknown intensities have also been made. We expect that the present data might be of help in the interpretation of future experimental measurements.

1973

The direct and the inverse problem of the light scattering from dilute polymer solutions is solved for GAUssian coils at the theta point. Theoretical scattering functions and their derivatives are analytically calculated for the general gamma distribution of molecular weights as a function of the non-uniformity and the weight average molecular weight, and also for various ratios of the statistical segment length of the coil to the wave length of the scattered light. The asymptote and the tangent of P are obtained by analysing the operator in the ZIMM equation and their mutual position is compared in the angle range 150° to 180°. The scattering envelopes of microgel systems are analytically …

Theoretical Study of the Electronic Spectrum of trans-Stilbene

1997

The electronic spectrum of trans-stilbene in the energy range up to 6 eV has been studied using multiconfigurational second-order perturbation theory (CASPT2). The study includes a geometry determination of the ground state. In all, 12 singlet and one triplet excited states were studied. The calculated spectrum makes it possible to assign the valence excited singlet states corresponding to the three bands observed in the low-energy region of the one-photon absorption spectrum. The most intense feature of the calculated spectrum corresponds to the 11Ag → 21Bu transition at 4.07 eV. The weakly allowed 11Bu state was found 0.3 eV below 21Bu. Transition to the 31Ag state, computed at 4.95 eV, i…

Optical study of gallium and nitrogen polarity layers of GaN grown on sapphire

2003

A confocal Raman spectroscopic study was carried out on either side of an intentionally grown GaN inversion domain boundary between a pair of strips with opposite (Ga- or N-) polarity. It is shown that the Raman spectra on the N-polarity side displays an A1(TO) mode, prohibited by symmetry considerations, meanwhile on Ga-polarity material this peak is absent, indicating a lower density of defects present in this region. The Raman spectra reveal that in the lateral direction, the change in structural quality accross the inversion domain boundary is rather continuous and extends along 4 ± 1 μm. (© 2003 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)

Synthesis of new hybrid 1,4-thiazinyl-1,2,3-dithiazolyl radicals via Smiles rearrangement

2017

The condensation reaction of 2-aminobenzenethiols and 3-aminopyrazinethiols with 2-amino-6-fluoro-N-methylpyridinium triflate afforded thioether derivatives that were found to undergo Smiles rearrangement and cyclocondensation with sulphur monochloride to yield new hybrid 1,4-thiazine-1,2,3-dithiazolylium cations. The synthesized cations were readily reduced to the corresponding stable neutral radicals with spin densities delocalized over both 1,4-thiazinyl and 1,2,3-dithiazolyl moieties. peerReviewed

Towards Controlled Synthesis of Water-Soluble Gold Nanoclusters : Synthesis and Analysis

2019

Water-soluble gold nanoclusters with well-defined molecular structures and stability possess particular biophysical properties making them excellent candidates for biological applications as well as for fundamental spectroscopic studies. The currently existing synthetic protocols for atomically monodisperse thiolate-protected gold nanoclusters (AuMPCs) have been widely expanded with organothiolates, yet the direct synthesis reports for water-soluble AuMPCs are still deficient. Here, we demonstrate a wet-chemistry pH-controlled synthesis of two large water-soluble nanoclusters utilizing p-mercaptobenzoic acid (pMBA), affording different sizes of plasmonic AuMPCs on the preparative scale (∼7 …

A route to simple nonionic surfactants

2016

AbstractA method for the synthesis of nonionic surfactants – N-alkyl-O-(2-hydroxyethyl) carbamates is proposed by acylation of fatty amines with ethylene carbonate without any solvent or catalyst. The surface tension of the prepared surfactants was measured, toxicity and biodegradability were determined for the surfactant with n-dodecyl as a hydrophobic group and N-monosubstituted amide and hydroxyl groups for their hydrophilic part.

Fluorinated heterocyclic compounds: an assay on the photochemistry of some fluorinated 1-oxa-2-azoles: an expedient route to fluorinated heterocycles

2004

Abstract Photoinduced heterocyclic rearrangements of ON bond-containing azoles have been claimed in the synthesis of target fluorinated heterocyclic compounds. In this context, the photochemical behavior of some fluorinated 1,2,4-oxadiazoles has been investigated. Irradiations of 3-amino-5-perfluoroalkyl-1,2,4-oxadiazoles at λ =313 nm in methanol gave open-chain products arising from a reaction of the nucleophilic solvent with either the first formed ring-photolytic species or with a nitrilimine moiety generated from it. Differently, irradiations in methanol with the presence of triethylamine (TEA) followed competing phototransposition pathways leading to the ring-isomers 2-amino-5-perfluo…

Reaction of polyamines with diethyloxalate: a convenient route for the synthesis of tetraazacycloalkanes

2006

International audience; The reactivity of various polyamines with diethyloxalate has been investigated. It appears that, in similar experimental conditions, primary diamines give predominantly [2+2] adducts while the use of secondary benzylated polyamines results in [1+1] condensation. Although the intermediate tetraamides formed in the first case are extremely poorly soluble and show very slow reactivity towards reducing agents, cyclam has been obtained by using ultrasounds during the reaction of the corresponding tetraoxomacrocycle with BH 3 /THF. The [1+1] cyclization reaction of diversely N-benzylated linear tetraamines, whose selective syntheses have been devised herein, gives access t…

An Easy Route Towards Regioselectively Difunctionalized Cyclens and New Cryptands.

2006

Reductive amination of various aldehydes with cyclen represents a very convenient method for the synthesis of a wide range of 1,7-difunctionalized cyclens, as well as new cryptands.