Isofulminic acid, HONC, the most energetic stable isomer of isocyanic acid HNCO, higher in energy by 84 kcal/mol, has been detected spectroscopically by rotational spectroscopy supported by coupled cluster electronic structure calculations. The fundamental rotational transitions of the normal, carbon-13, oxygen-18, and deuterium isotopic species have been detected in the centimeter band in a mo...

in this paper, electronic, structural, and spectroscopic properties of mono-, di-, tri-, andtetrafluorothiophenes and their radical cations are studied using the density functional theory andb3lyp method with 6-311++g** basis set. also the effects of the number and position of thesubstituent on the electrochemical properties of the thiophene ring have been studied usingoptimized structures obta...

Ab initio based multireference configuration interaction calculations are carried out for SnS and its monopositive ion using effective core potentials. Potential energy curves and spectroscopic constants of the low-lying states of SnS and SnS+ are computed. The ground-state dissociation energies of the neutral and ionic species are about 4.71 and 2.86 eV, respectively which compare well with th...

Electronic structure and spectroscopic properties of the low-lying electronic states of InF have been determined from the relativistic configuration interaction calculations. Potential energy curves of 18 K–S states have been constructed. spectroscopic constants (re, Te, xe) of 10 states are estimated and compared with the experimental and other theoretical values. The effects of d(In)-electron...

The acidity constants of the compounds, including five-membered heterocyclic (pyrrole, thiophene, furan or thiazole) ring systems were determined at 25oC in aqueous solitions, applying UV-Vis spectroscopic method that uses absorbance diagrams,. In order to explain the pKa values obtained, also the molecule conformations of the bases and their corresponding conjugate acids were investigated, app...

A method for the determination of the optical constants of thin films based on the combination of a waveguide measurement procedure with the spectroscopic measurements made from the UV to the IR is presented. As a test material AlN thin film on sapphire substrates is investigated.

We report on the optical constants and their dispersion profiles determined from spectroscopic ellipsometry (SE) analysis of the 20%-titanium (Ti) doped of tungsten oxide (WO3) thin films grown by sputter-deposition. The Ti-doped WO3 films grown in a wide range of temperatures (25-500 °C) are amorphous and optically transparent. SE data indicates that there is no significant interdiffusion at t...

The interface as a "screw clamp": the copper-free 1,3-dipolar azide-alkyne cycloaddition at the interface of nanodroplets in miniemulsions was studied in detail by NMR spectroscopic methods. The reaction at the oil-water interface proved to exhibit higher rate constants, increased molecular weights and high regioregularity compared to the reaction in solution.

The emergence of chemical complexity during star and planet formation is largely guided by the chemistry of unstable molecules that are reaction intermediates in terrestrial chemistry. Our knowledge of these intermediates is limited by both the lack of laboratory studies and the difficulty in their astronomical detection. In this work, we focus on the weakly bound cluster HO3 as an example of t...