FT-IR, FT-Raman and DFT Investigation, NBO Analysis, HOMO and LUMO Analysis of 2-Furoyl Chloride

Abstract: A combined experimental and theoretical study on the molecular structure and the vibrational spectra of 2-furoyl chloride (2FCL) is reported. The FT-IR and FT-Raman experimental spectra are recorded in the region 4000-450 cm -1 and 4000-50 cm -1 respectively. The molecular geometry and vibrational frequencies are calculated using DFT/ B3LYP with 6-31G ** basis set. On the basis of B3LYP calculations, the normal coordinate analysis is performed to assign the vibrational fundamental frequencies according to potential energy distribution. The overestimations of the calculated wave numbers are corrected by the aid of scaled quantum mechanical force field methodology. The computational frequencies are in good agreement with the observed results. The stability of the molecule arising from hyper conjugative interactions and charge delocalization have been analyzed using natural bond orbital analysis (NBO) . The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule

GROWTH, SPECTRAL, NLO AND IMPEDANCE STUDIES OF POTASSIUM AMMONIUM SULPHATE CRYSTALS GROWN BY AQUEOUS SOLUTION TECHNIQUE

Single crystals of Potassium Ammonium Sulphate (PAS) have been grown by the free evaporation method and characterized structurally, electrically, optically and mechanically. X-ray diffraction analysis indicates the crystal system as orthorhombic .The functional groups have been identified using Fourier transform infrared spectral analysis. UV-visible transmittance spectra showed wide transparency window in visible and near IR region. The hardness values of the grown sample have been found by Vickers microhardness test. Studies of electrical properties of PAS crystal using a complex impedance spectroscopy (CIS) technique show the decrease of bulk resistance with rise in temperature indicating a typical negative temperature coefficient of resistance (NTCR) type behavior similar to that of an insulator. The nature of Nyquist plots reveals the presence of bulk and grain boundary effects in PAS crystal. Moreover, the variation in dc conductivity is found to increase with temperature

Natural bond orbital analysis and vibrational spectroscopic studies of 2-furoic acid using density functional theory

7-13<span style="font-size:10.0pt;font-family: " times="" new="" roman","serif";mso-fareast-font-family:"times="" roman";mso-bidi-font-family:="" mangal;mso-ansi-language:en-us;mso-fareast-language:en-us;mso-bidi-language:="" hi"="" lang="EN-US">The molecular structure and vibrational spectra of 2-furoic acid have been calculated with the help of B3LYP density functional theory (DFT) using 6-31++G* as basis set. The solid phase FTIR and FT-Raman spectra of 2-furoic acid have been recorded in the range 4000-400 and 3500-50 cm-1, respectively. On the basis of B3LYP calculations, the normal coordinate analysis have been performed to assign the vibrational fundamental frequencies according to potential energy distribution. The over estimation of the calculated wave numbers has been corrected by the aid of scaled quantum mechanical force field methodology. The computational frequencies are found to be in good agreement with the observed results. The stability of the molecule was analyzed using NBO analysis.</span

Vibrational analysis of some pyrazole derivatives

844-848<span style="font-size: 14.5pt;mso-bidi-font-size:7.5pt;font-family:Fd641476-Identity-H;mso-bidi-font-family: Fd641476-Identity-H">The compounds 1,3,5-triphenyl-4,5-dihydro pyrazole, 1,3-diphenyl-5(p-methoxy phenyl)-4,5-dihydro pyrazole and  1,3-diphenyl-5(p-methyl phenyl)-4,5-dihydro pyrazole were prepared. The FTIR and laser Raman spectra of the compounds are recorded and all the normal modes of vibrations are assigned. </span

<span style="font-size: 21.5pt;mso-bidi-font-size:14.5pt;font-family:"Times New Roman","serif"; mso-bidi-font-weight:bold">Vibrational assignments of 2,6- di(p-methoxy phenyl)-3-methyl piperidone, 2,6-di(p-methyl <span style="font-size: 21.5pt;mso-bidi-font-size:14.5pt;font-family:"Times New Roman","serif"; mso-bidi-font-weight:bold">phenyl)-3-methyl piperidone, 2,6-di(<i style="mso-bidi-font-style:normal">o</i>-hydroxy phenyl)-3- methyl piperidone and 1-methyl-2,6(p-methoxy phenyl) piperidone </span></span>

72-74<span style="font-size: 15.5pt;mso-bidi-font-size:8.5pt;font-family:" times="" new="" roman","serif""="">The FTIR spectra of the title compounds were recorded in the region 400-4000 cm-1 and the detailed vibrational assignments have been <span style="font-size: 15.5pt;mso-bidi-font-size:8.5pt;font-family:" times="" new="" roman","serif""="">proposed based on the functional group frequency approach. </span

Measurements of ozone and its precursor nitrogen dioxide and crop yield losses due to cumulative ozone exposures over 40 ppb (AOT40) in rural coastal southern India

Measurements of ground level ozone (O3), nitrogen dioxide (NO2) and meteorological parameters (air temperature, relative humidity and wind speed and direction) has beenmade for 3 years from March 2007 to February 2010 at Nagercoil (8.2°N, 77.5°E, 23 m above sea level), an equatorial rural coastal site of southern India. The monthly average of daytime maximum of O3 concentrations ranged from 28 to 50 parts per billion (ppb) with an annual average of 19.8 ppb. Similarly, monthly average of NO 2 concentration ranged from 3.4 ppb to 7.7 ppb with an annual average of 5.3 ppb. The monthly variation ofmeteorological parameters shows the little changes being a coastal site. The estimated summer crops yield losses by 1.1- 15.6 from present O3 concentration level associated with AOT40 index 3.1-5 ppm h

Surface ozone air pollution in Nagercoil, India

Abstract Ozone (O 3 ), one of the most powerful oxidants known, is a naturally occurring allotrope of oxygen. At high levels in the troposphere it is phytotoxic as well as cytotoxic. It is a secondary air pollutant formed by complex photochemical oxidation reactions. In this study, the measured surface ozone with one of its precursor nitrogen dioxide (NO 2 ) and important meteorological parameters at a semi-urban area during 2009-2010 has been analyzed. The maximum concentration of surface ozone was obtained during summer season (May 2009, 42.24 ppb) and the minimum was obtained during north east monsoon season (October 2009, 7.54 ppb). The results of this study show that the surface ozone concentration noticeably correlates with temperature (r=0.73) and NO 2 (r=0.93). It was found that not a single ozone exceedance day occurs during the period of study and the level of O 3 concentration is within the limit of WHO recommendation (50 ppb)

Effect of magnesium sulfate on various properties of lithium formate monohydrate crystals

Undoped and magnesium sulphate doped lithium formate monohydratenbsp crystals have been grown by slow evaporation solution growth technique. Solubility studies for the samples were carried out in the temperature range 30 to 60 oC. X-ray diffraction studies confirm that the grown crystals crystallize in orthorhombic system. Mechanical parameter such as microhardness was evaluated by Vickerrsquos hardness test. Laser damage threshold values were measured for the samples. SHG efficiency was measured using a Nd.YAG laser. The measurement of dielectric constant, dielectric loss of the grown crystals was carried out at different frequencies.nbsp EDAX studies were made to identify the elements present in the samples. The results obtained from the various studies of the grown crystals were discussed

Impact of the solar eclipse of 15 January 2010 on the surface ozone and nitrogen dioxide concentrations at Kanyakumari, India

359-363Solar radiation derives the chemistry of the atmosphere. Solar eclipse, being a rare event, provides unique opportunities for studying the changes in the atmosphere due to the sudden reduction in the incoming radiation. The effects of solar eclipse of 15 January 2010 on surface ozone (SOZ) and nitrogen dioxide (NO2) at  the coastal site, Kanyakumari (8o4’8’’N, 77o33’6’’E), Tamil Nadu, India, has been investigated in the present study. The behaviour of SOZ, NO2 and variation in meteorological parameters, like temperature, relative humidity (RH) were studied during this annular solar eclipse as well as one day before and after the eclipse. The experimental results showed that solar eclipse phenomenon affects the concentration of SOZ and NO2 as well as temperature and RH near the ground. Further, few minutes after the total eclipse, SOZ decreased to around 30 ppb, which is 25 ppb less than the normal and the level of nitrogen dioxide increased to 5 ppb. Also, it was noticed that during the course of the eclipse, the RH increased by 3% and temperature decreased by 4°C. The decrease in SOZ concentration was attributed to the reduction in the incoming solar radiation that affects the photochemical reaction. The observed increase in the NO2 concentration may primarily be due to the low photolysis rate of NO2