The altar wall paintings of the catholicon "The Nativity of the Virgin", Rila Monastery, Bulgaria: Identification of the painting materials by means of vibrational spectroscopic techniques complemented by EDX, XRD and TGA analysis.

The purpose of the present study is to deepen our knowledge about the painting materials and technology characteristics of iconography during the Bulgarian National Revival. Our efforts have focused on studying the murals in the catholicon (main church) "The Nativity of the Virgin" of the Rila Monastery, which is one of Bulgarian leading historical monuments. A series of micro samples from the altar mural paintings were analyzed by a combination of attenuated total reflectance Fourier transform infrared (ATR-FTIR), micro-Raman spectroscopy, scanning electron microscopy energy dispersive X-ray spectroscopy (SEM-EDS), X-ray diffraction (XRD), thermogravimetric analysis (TGA) and Optical microscopy (OM).

Calculations of C NMR chemical shifts and F-C coupling constants of ciprofloxacin.

Ciprofloxacin is a widely used fluoroquinolone antibiotic. In this work, a comprehensive evaluation of MP2 and DFT with different functionals and basis sets was carried out to select the most suitable level of theory for the study of the NMR properties of ciprofloxacin. Their relative predictive capabilities were evaluated comparing the theoretically predicted and experimental spectral data.

Analytical studies of the Alexandrovo Thracian tomb wall paintings.

A profound study of samples obtained from Thracian tomb wall paintings at Alexandrovo, Bulgaria (dating back to the fourth century BC) were carried out by differential scanning calorimetry (DSC), Fourier transform infrared spectroscopy (FTIR) and Attenuated Total Reflectance Fourier transform infrared spectroscopy (ATR FTIR), high-resolution transmission electron microscopy (HRTEM) and energy dispersive X-ray spectroscopy (EDS). The current work provides a glimpse of the ingenious construction and painting techniques used in Thracian tomb at Alexandrovo. The results suggest that beeswax was used as a paint binder and also revealed presence of various nano-materials.

Alkaloids derived from genus Veratrum and Peganum of Mongolian origin as multidrug resistance inhibitors of cancer cells.

Alkaloids comprise one of the largest groups of plant secondary metabolites including vinca alkaloids. The ability of six alkaloids from Veratrum lobelianum, one from Veratrum nigrum and three from Peganum nigellastrum to modify transport activity of MDR1 was studied. Flow-cytometry in a multidrug-resistant human MDR1-gene-transfected mouse lymphoma cells (L5178Y) was applied.

Comparative Study on the MDR Reversal Effects of Selected Chalcones.

Based on the structure of three previously established lead compounds, fifteen selected chalcones were synthesized and evaluated for their multidrug resistance (MDR) reversal activity on mouse lymphoma cells. The most active chalcones were stronger revertants than the positive control, verapamil. In the model of combination chemotherapy, the interactions between the anticancer drug doxorubicin and two of the most effective compounds were measured in vitro, on human MDR1 gene transfected mouse lymphoma cells, showing that the type of interaction for one of these compounds was indifferent while that for the other one was additive.

Quantification of the push-pull character of donor-acceptor triazenes.

The push-pull character of two series of donor-acceptor triazenes has been quantified by (13)C and (15)N chemical shift differences of the partial N(1)=N(2) and N(3)=C(4) double bonds in the central linking C=N-N=N-C unit and by the quotient of the occupations of both the bonding pi and antibonding orbitals pi* of these partial double bonds. Excellent correlations of the two estimates, to quantify the push-pull effect, with the bond lengths strongly recommend the occupation quotients pi*/pi, the (15)N chemical shift differences Deltadelta[N(1),N(2)], and the corresponding bond lengths as reasonable sensors for quantifying charge alternation along the C=N-N=N-C linking unit, for the donor-acceptor quality of the triazenes 1 and 2 and for the molecular hyperpolarizability beta0 of these compounds. Within this context, certain substances can be strongly recommended for NLO application.

DFT-GIAO-NBO and 13C NMR study of the delta-syn-axial effect in 2,4-disubstituted adamantanes.

Six groups of diastereomeric 2,4-disubstituted adamantanes were studied with DFT-GIAO-NBO (natural orbital analysis) methods. The calculated (13)C chemical shifts reproduce well the experimental data. It was found that among all diastereomers, those bearing substituents in delta-syn-axial positions showed the largest overall deshielding, i.

Examination of growth inhibitory properties of synthetic chalcones for which antibacterial activity was predicted.

A large series of chalcones were synthesized and studied against Staphylococcus aureus and Escherichia coli. Chalcones were either unsubstituted in ring A or possessed 4'-chloro or 3',4',5'-trimethoxy groups. Their other ring B was variously substituted.

Experimental and computational studies of the structure and vibrational spectra of aminomethyl-dimethyl-phosphine oxide and its 15N labeled isomer.

Infrared (4000-100 cm(-1)) spectra of aminomethyl-dimethyl-phosphine oxide and 15N-aminomethyl-dimethyl-phosphine oxide have been measured. Geometric parameters (bond distances and angles), net electronic charges and vibrational spectroscopic data of both compounds calculated at various levels of theory (B3LYP/6-31G* and Moeller-Plesset perturbational theory (MP2)/6-31G*) are reported. The theoretical spectral results are discussed mainly in terms of comparison with infrared (4000-100 cm(-1)) spectral data.

IR spectral and structural changes caused by the conversion of 3-methoxy-4-hydroxybenzaldehyde (vanillin) into the oxyanion.

The spectral and structural changes, caused by the conversion of the vanillin molecule into the corresponding oxyanion have been studied by IR spectra and normal coordinate calculations within the Onsager self-consistent reaction field (SCRF) model, using a density functional theory (DFT) method at the Becke3LYP/6-31+G** level. Structures of all conformational isomers of vanillin and of its anion have been located, as well as their total and relative energies have been determined. The conversion leads to geometry changes in the whole species, due to the strong O-/acceptor polar resonance through the para phenylene ring.

Experimental and computational studies of the structure and vibrational spectra of 2-[5,5-dimethyl-3-(2-phenyl-vinil)-cyclohex-2-enylidene]-malononitrile.

The FTIR spectra (4000-100 cm(-1)) and Raman spectra (3500-30 cm(-1)) of 2-[5,5-dimethyl-3-(2-phenyl-vinil)-cyclohex-2-enylidene]-malononitrile in solid state were measured. In addition, the structure and harmonic vibrational frequencies of this molecule were theoretically evaluated using B3LYP density functional methods. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the experimental bands observed.

Experimental and computational studies of the structure and vibrational spectra of pyridinium-betaine of squaric acid.

The FTIR spectra of pyridinium-betaine of squaric acid in 4000-100 cm(-1) frequency region in solid state were measured. In addition, the structure and harmonic vibrational frequencies of this molecule were theoretically evaluated using restricted Hartree-Fock and B3LYP density functional methods. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the experimental bands observed.

IR spectral and structural changes caused by the conversion of 3-hydroxybenzaldehyde into the oxyanion.

The spectral and structural changes, caused by the conversion of the 3-hydroxybenzaldehyde molecule into the corresponding oxyanion have been studied by IR spectra, and MP2 and DFT force field calculations. The conversion causes a 13 cm(-1) decrease in the frequency of the carbonyl stretching band nu(Cz=O), a 1.3-fold increase in its integrated intensity, strong intensity increases (2.

Vibrational spectra and structure of benzil and its 18O- and d10-labelled derivatives: a quantum chemical and experimental study.

Geometry and vibrational spectroscopic data of benzil-d0 benzil-d10 and benzil-18O calculated at various levels of theory (RHF/6-31G*, B3LYP/6-31G*, BLYP/6-31G*) are reported. The theoretical results are discussed mainly in terms of the comparisons with infrared (4000-100 cm(-1)) and Raman (4000-50 cm(-1)) spectral data. The calculated isotopic frequency shifts, induced by the 18O- and d10-labeling, are in a good agreement with the measured values.

Experimental and ab initio MO studies on the IR spectra and structure of pyridinium dicyanomethylide and trimethylammonium dicyanomethylide.

The structures of the title ylides have been studied by both quantitative infrared (IR) spectra and ab initio HF and MP2 force field calculations. Good agreement has been found between theoretical and experimental data for their spectral and structural characteristics. According to both IR data and geometry parameters the dicyanomethide groups in the ylides studied have a pronounced carbanionic character.

Vibrational spectra and structure of benzophenone and its (18)O and d10 labelled derivatives: an ab initio and experimental study.

Infrared (4000-100 cm(-1)) and Raman (4000-10 cm(-1)) spectra of benzophenone, benzophenone-d10 and benzophenone-(18)O have been studied in the solid state and in solution and their fundamental frequencies have been assigned using isotopic frequency shifts and differential infrared linear dichroic spectra of oriented polycrystalline layers (4000-400 cm(-1)). Ab initio MO calculations have been carried out for the three benzophenone isotopomers at the HF/3-21G, 6-31G and 6-31G** levels and the computed vibrational frequencies have been compared with the experimental ones. Best agreement is achieved with the 6-31G data, the mean deviation being 25.