Netaji Mahavidyalaya

Arāmbāgh, India

Netaji Mahavidyalaya

Arāmbāgh, India

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Dhara K.,Sambhu Nath College | Sarkar K.,Netaji Mahavidyalaya | Srimani D.,Indian Association for The Cultivation of Science | Saha S.K.,Sambhu Nath College | And 2 more authors.
Dalton Transactions | Year: 2010

A new Pd(ii) bounded 2D-hexagonally ordered functionalized MCM-41 type material (IV) has been synthesized. Functionalization was carried out by the anchoring of 3-aminopropyltriethoxysilane in the MCM-41 type mesoporous material, followed by grafting with 2,6-diacetylpyridine (DAP) to give a N 3-type Schiff base chelating attachment for the Pd(ii) species. Fourier transform infrared (FTIR), powder X-ray diffraction (PXRD) and high resolution transmission electron microscopy (HRTEM) studies have been used to characterize the material. Material IV behaves as a highly active catalyst towards Suzuki-Miyaura cross-coupling reaction for the synthesis of biaryl organics. In addition, IV acts as a true heterogeneous catalyst in coupling reaction. It was found that this catalyst is highly efficient and recyclable towards Suzuki-Miyaura reaction with high turn over frequencies. X-Ray photoelectron spectroscopic (XPS) analysis was employed to understand the oxidation state of the palladium atom in the catalyst (IV) and its loading in the material. © The Royal Society of Chemistry.


Tiwary A.S.,Netaji Mahavidyalaya | Mukherjee A.K.,Digital Computer System
Chemical Physics Letters | Year: 2014

The B3LYP and the M06 family of functionals were found to be of nearly equal efficiency for predicting the 13C and 15N NMR chemical shifts (which are ground state properties) of molecular complexes of TCNE with naphthalene and pyrene. But the B3LYP functional could not find any charge transfer (CT) absorption band of the complexes. The M06, M06-2X, M06-HF and M06-L functionals could find two CT absorption bands in CCl4 medium by a TDDFT calculation under the PCM formalism for solvation; the calculated CT transition energies are comparable with the reported experimental values, M06-2X and M06-L agreeing best with experiment. © 2014 Elsevier B.V.


Tiwary A.S.,Netaji Mahavidyalaya | Datta K.,Muc Womens College | Mukherjee A.K.,Digital Computer System
Computational and Theoretical Chemistry | Year: 2015

Ground state intermolecular interactions in the molecular complexes of TCNE with a series of methylated indoles have been predicted with almost equal efficiency by the B3LYP and the M06 family of functionals. However, TDDFT calculation with the B3LYP functional failed to find any charge transfer (CT) absorption band of the complexes while each of the functionals M06, M06-2X, M06-HF and M06-L succeeded; the calculated CT transition energies vary with the calculated vertical ionization potentials of the indoles, complying with Mulliken's theory of charge transfer complexes and are fairly close to reported experimental values. © 2015 Elsevier B.V.


The inductive effect of methyl group has been quantified by expressing highest occupied molecular orbital (HOMO) and HOMO-1 energies of indole and a series of methylated indoles using a combination of graph theory (GT) and the Coulson-Longuett-Higgins perturbation method. By correlating these expressions with the corresponding Kohn-Sham orbital energies of the indoles obtained by density functional theory (DFT) calculation at the B3LYP/6-31+ +G(d,p) and M06-2X/6-31+ +G(d,p) levels of theory, the inductive effect parameter h Me has been estimated; the Coulomb integral α of π-conjugated carbon atom also comes out from the analysis. A correlation of the GT results with the HOMO and HOMO-1 energies obtained by the HF/STO-3G method yield almost the same values of h Me and α. Finally, when these estimated h Me and α are used to calculate the vertical ionization potentials of the methylated indoles in the series, an excellent correlation with experimental charge transfer transition energies of their molecular complexes with tetracyanoethylene is obtained which complies with Mulliken's theory of charge transfer. [Figure not available: see fulltext.] © 2013 Indian Academy of Sciences.


Laha M.,Netaji Mahavidyalaya
Transactions of the Institute of Indian Geographers | Year: 2013

Ascending demand for irrigation and non-availability of water from the tail ends of canals together make the use of groundwater irrigation imperative in the blocks along Bhagirathi (Kalna-I, II, Katwa-I, II, Purbasthali-I, II) in district Barddhaman. Overuse of groundwater and consequent depletion of groundwater level has unfortunately invited arsenic pollution in groundwater through oxidation of arseno-pyrites. Arsenic occurs at 15m-60m depth and is often found along the existing or abandoned river course, bils etc. Long continued consumption of arsenic-contaminated drinking water gives rise to arsenicosis, a health hazard which may cause skin lesions to cancer. Victims are mainly undernourished, poor people of remote villages in Purbasthali-I,II blocks deprived of minimum transport, education, medical and marketing facilities. Among them Mandra, Kalyanpur, Phaleya villages are mention-worthy. Once affected by the health hazard, economic condition of a family deteriorates further and sometimes it turns to a social hazard. To the women it's more pathetic because ugly skin lesion of arsenicosis and declined working capacity make them burden to their families either at their parents' house or at their in-laws'house.


Laha M.,Netaji Mahavidyalaya
Transactions of the Institute of Indian Geographers | Year: 2011

In Raniganj Coalfield of western Barddhaman, West Bengal, India the original scheduled caste inhabitants had a forest-based economy. Forest economy dies up when coalmines are opened up. Demand of safe drinking water increases by this advanced society. In underground mining groundwater is disposed to the surface. It meets various needs, eg, drinking, domestic and agricultural need as well as needs in colliery itself, enriching surface water bodies and so on in this water-crisis region. But evacuation of both solid coal and liquid water disturbs the hydrostatic balance. It results into mine hazards like roof fall, subsidence, mine fire, mine inundation etc. Thus the transformation of action space from forest based to mining based one by an alien social group superposed on the pre-existing social space brings environmental hazards and it directly ajfects the poor original social groups living at slums.


Tiwary A.S.,Netaji Mahavidyalaya | Deb N.,University of Burdwan | Mukherjee A.K.,University of Burdwan
Molecular Physics | Year: 2010

Expressions for the energies of the highest occupied π-molecular orbitals of a series of aromatic amines have been derived in terms of the vertex weight hN (for amine nitrogen) and edge weight kC-N (for the C-N bond) by representing the amine molecule in terms of vertex- and edge-weighted graphs. Graph-theoretical methods have been used to evaluate the quantities involved in such expressions. The HOMO energies of the amines calculated by density functional theory using the 6-31++G** basis set have been correlated with these expressions to estimate the perturbational parameter hN and the Coulomb integral α. The acceptability of the estimated values of α and hN has been tested by their ability to explain the experimentally observed trends in the CT transition energies of a series of charge-transfer complexes of amines with tetracyanoethylene. An important structural feature, namely rotation of the -NH2 group about the C-N bond due to steric repulsion with the nearest H-atom in the case of 1-amino compounds, has been observed by such a correlation. The result agrees well with the DFT-optimized geometries of the structures. © 2010 Taylor & Francis.


Deb N.,University of Burdwan | Tiwary A.S.,Netaji Mahavidyalaya | Mukherjee A.K.,University of Burdwan
Molecular Physics | Year: 2010

The geometries of methanol monomer and methanol clusters, (CH 3OH)m, m = 2-10, were optimized using the DFT/B3LYP/6-31++G(d,p) method. For each m > 2, a number of conformers were found to satisfy the optimization condition, showing no imaginary frequency in their calculated IR spectra. With increasing m, five- and six-membered rings begin to appear with open chain branches and the calculated IR spectra approach the experimentally observed IR spectrum of liquid methanol. Using the average energy of formation of one hydrogen bond and a statistical model, the Kirkwood-Frohlich (K-F) correlation factor (g) and dielectric constant (ε) were calculated for each methanol cluster. From a plot of versus cluster size (m), the bulk dielectric constant was obtained by extrapolation to → ∞m. The value of g averaged over all conformers is in almost complete agreement with the g value obtained in an earlier molecular dynamics simulation study by Fonseca and Ladanyi [J. Chem. Phys. 93, 8148 (1990)]. Using this value of g in the K-F equation, the dielectric constant (ε) of methanol was calculated and found to be in fair agreement with (∼17% lower than) the experimental value and also with an earlier molecular dynamics simulation [Mol. Phys. 94, 435 (1998)]. The calculated follows the same trend in variation with temperature as the experimental in the range 288-318 K. © 2010 Taylor & Francis.

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