Molecular Spectroscopic Characterization and Electronic Structure Analysis of N- benzylaniline- A DFT Approach

The FT-IR and FT-Raman spectra of N-benzylaniline[NBZA]  have been analysed in the region 4000-450cm-1 and 4000-50cm-1respectively. The geometrical structure, harmonic vibrational  frequency, infrared intensity, Raman activities and bonding features of the title compound were carried out by DFT method with B3LYP/6-311++G(d, p) basis set. The complete vibrational frequency assignments were made by normal co-ordinate analysis following the scaled quantum mechanical force field methodology (SQM). The charge transfer and hyperconjugative interactions have been analysed using natural bond orbital (NBO) and HOMO-LUMO analysis. The reactivity sites are identified by mapping the electron density into electrostatic potential surface (MESP). The thermodynamic properties of the title compound at the different temperatures have been calculated. The mulliken charges, the values of electric dipole moment (µ) of the molecule were computed using DFT calculations and the results are interpreted. The UV absorption spectrum of the title compound has been described at the experimental level

Kinetics & Mechanism of Oxidation of Methyl Ethyl Ketone by Vanadium(V) in Dilute Sulphuric Acid

608-61

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

Smart Trolley Using RFID in Super Markets

The Supermarkets are the place where people usually go for the shopping to buy the products which they need and pay the bill for products. The cashier need to calculate the number of products as well as bill the products. The people also search their required products in the Supermarket. This is a time taking process for the customers as well as cashier. This process eliminates the traditional scanning of the products at the counter and speeds – up the entire process of shopping. By using, this system the customer shall know the total amount to be paid. Also the system has a feature to delete the scanned products further optimize the shopping experience of the customer. The hardware for the test run is based on the Arduino platform and RFID module as both are very popular in small scale research and wireless automation solution

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

Kinetics & Mechanism of Oxidation of 4-Methylpentan- 2-one by Vanadium(V) in Dilute Sulphuric Acid

585-58