Computational study of the intermolecular interactions and their effect on the UV-visible spectra of the ternary liquid mixture of benzene, ethanol and propylene glycol.

Quantum chemical calculations are well-equipped to provide answers to the questions regarding the different aspects of intermolecular interactions. We investigate the benzene, ethanol and 1,2 propanediol ternary mixture with theoretical as well as experimental UV-Vis spectroscopy. An extensive theoretical study on the molecular structure and UV-Vis spectral analysis was undertaken using density functional theory (DFT) method. Structural parameter analysis and the HOMO-LUMO (highest occupied molecular orbital-lowest unoccupied molecular orbital) energy gap help to describe the possible interaction between molecules in dimer and in combination. Interaction energy has been calculated from topological study. Time-dependent density functional theory (TDDFT) calculations on dimer/cluster in gas phase help to understand the effect of the molecular interaction on the overall spectral shift and related intensity variation. Our results show that in the ternary mixture, the interaction energies of the interactions are π-π interaction: 0.52-2.57 kcal/mol, Hp-π interaction: 1.15 kcal/mol and H-bonding: 2.49 to 4.46 kcal/mol. The π-π interaction and H-bonding cause red shift in absorption spectra while Hp-π interaction causes blue shift. In the ternary mixture, the strength of different kinds of interaction depends on the concentration, and as each interaction has its own effect on spectral shift, the overall experimental spectra get broader and distorted from the Gaussian shape.

Solvatochromic and single crystal studies of 3-(4-bromophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbaldehyde.

The structure of 3-(4-bromophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbaldehyde was determined by using X-ray diffraction analysis. Photophysical studies of the title compound were investigated in the solvents with different polarities. The emission spectrum of the compound was recorded in polar solvent DMSO (356 nm). In different solvents the extinction coefficients and quantum yield of the compound vary from 1.88×10(4) to 3.53×10(4) and 0.01 to 0.25, respectively. The ratio of the dipole moment of excited state to the dipole moment of ground state was calculated by using solvatochromic shift methods.

Elemental profile of agricultural soil by the EDXRF technique and use of the Principal Component Analysis (PCA) method to interpret the complex data.

The elemental profile of agricultural soil is important to study the various mechanisms of interaction among elements and their roles in plants growth. The chosen study site was the long term fertilization experiment (LTFE) field of the G.B. Pant University. The concentrations of 16 elements, namely Mg, Al, Si, Ca, K, Ti, V, Cr, Mn, Fe, Co, Cu, Zn, Rb, Sr and Pb have been determined in the soil samples by the EDXRF technique. The PCA method is used to interpret the elemental concentrations data.

Synthesis, characterization and fluorescence studies of 3,5-diaryl substituted 2-pyrazolines.

A series of 2-pyrazolines have been synthesized from α, ß unsaturated ketones and hydrazine hydrate with acetic/formic acid in ethanol/DMSO. The structures of 2-pyrazolines have been established by spectroscopic techniques i.e. UV, IR, (1)H NMR, (13)C NMR and micro element analysis. Fluorescence spectra were recorded in the solution at fixed concentration and same excitation wavelength at 290 nm. The absorption band positions of all the compounds broadly lie between 280 and 336 nm and fluorescence band positions in the range between 300 and 370 nm, the near ultraviolet region.

Village scale trial of deltamethrin against mosquitoes.

A village scale trial of Deltamethrin (K-othrin), formulated as a 2.5 per cent wettable powder and applied as a residual spray at a dosage of 25 mg/m2, was carried out against both anopheline and culicine mosquitoes, in Vikas Nagar village, Loni PHC, Distt. Ghaziabad (U.P.) in the month of August, 1985. Deltamethrin was found to be effective in reducing the overall vector population for about 10 to 12 weeks. Contact bio-assays also indicated that the insecticide has a residual life of about 12 weeks both on mud and cement plastered surfaces. No mortality was observed in bioassays against airborne effect of the insecticide sprayed on the walls. Twenty-four hour survival rate of the vector population was observed to be below 50 per cent upto 8 to 10 weeks. Observations indicated excito-repellent effect on mosquitoes forcing exodus from treated areas.

Geaster mammosum: a bactericidal fungus used in Himalayan folklore.

The discovery is described of the high bactericidal and healing properties of basidiospores of a "star fungus" identified as Geaster mammosum Chev. (family: Geastraceae) growing saprophytically in pine forests. It is used in folk medicine for burns by the inhabitants of Kumaon. This drug was clinically tried on 25 patients with karnasrava (otorrhoea), 8 with karnasula (earache), 7 with vrana (wounds) and 2 with nabhipaka (umbilical sepsis) showing an improvement/cure in almost all cases. The drug offers potential for development as a therapeutic agent.