For D2O solutions of 1,3-dimethyluracil, cytidine, caffeine, inosine and 2'-deoxyadenosine the concentration dependence of IR spectra (1800-1400 cm-1) have been found which reflects stacking association of these compounds. A method is proposed to use this data to obtain thermodynamic parameters of association and the molecular spectra in the monomer and associated forms. The homoassociation con...

The infrared and Raman spectra of neutral bis(ethylenedithio)tetraselenafulvalene (BETS) as powder sample is reported. An assignment of the fundamental vibrational modes is presented and discussed; the vibrations are assigned using correlations between the obtained data and those for similar compounds: BEDT-TTF and BEDO-TTF. The results are used for analysis of absorption spectra and microrefle...

The infrared spectra of polysaccharides (amylose and cellulose) as well as of their constituent monosaccharides (αand βD-glucose) and the results of their deconvolution are presented. The number of bands separated upon deconvolution in the 1200-920 cm spectral range exceeds the number of visualized absorption maxima in the room temperature spectra by a factor of more than two. It is shown that ...

With density functional theory, vibrational circular dichroism (VCD) and infrared absorption (IR) spectra are obtained at the B3LYP/CC-pVTZ level of theory for 20 alpha-amino acids. The contribution of different vibration modes to the IR and VCD spectra is analyzed. Overall agreement between calculated results for amino acids in gas phase with the available experimental VCD data for matrix-assi...

copper (ii) phthalocyanine and 2,9,16,23 tetrakis nitro copper (ii) phthalocyaninehas been synthesized respectively from phthalonitrile and 4-nitro phthalonitrile under solvent-free condition using two different catalystsovernanodimensionalzeolites. 4-nitro phthalonitrile synthesized from phthalimide in three steps. the newly prepared compounds have been characterized by ir, uv-vis, 1hnmr and m...

Structural information for neutral magnesium oxide clusters has been obtained by a comparison of their experimental vibrational spectra with predictions from theory. (MgO)(n) clusters with n = 3-16 have been studied in the gas phase with a tunable IR-UV two-color ionization scheme and size-selective infrared spectra have been measured. These IR spectra are compared to the calculated spectra of ...

We have analyzed the colorimetric and spectral characteristics of 2600 daylight spectra (global spectral irradiances on a horizontal surface) measured for all sky states during a 2-year period at Granada, Spain. We describe in detail the chromaticity coordinates, correlated color temperatures (CCT), luminous efficacies, and relative UV and IR contents of Granada daylight. The chromaticity coord...

A recently reported intermolecular potential for SF6, featuring exchange, dispersion, and electrostatic terms, is used to determine minimum energy structures of homogeneous SF6 clusters up to the decamer. By adding appropriate interaction terms, also structures of mixed (SF6)2-Arn clusters are calculated. A second order line shift formalism, treating the anharmonic intramolecular force field an...

The solid phase FT-IR and FT-Raman spectra of 3-Chloro-2-nitrobenzyl alcohol (CNBA) have been recorded in the regions 4000–400 cm and 4000–100 cm, respectively. The spectra were interpreted with the aid of normal coordinate analysis following a full structure optimization and force field calculations based on the density functional theory (DFT) using the standard B3LYP/6-31+G(d,p) method and ba...

The thermodynamic stabilities and IR spectra of the three water clusters (H2O)20, (H2O)54,, and (H2O)100 are studied by quantum-chemical computations. After full optimization of the (H2O)20,54,100 structures using the hybrid density functional B3LYP together with the 6-31+G(d,p) basis set, the electronic energies, zero-point energies, internal energies, enthalpies, entropies, and Gibbs free ene...