Mahatma Gandhi Government Arts College

Mahe, India

Mahatma Gandhi Government Arts College

Mahe, India

Time filter

Source Type

Arjunan V.,Kanchi Mamunivar Center for Post Graduate Studies | Ravindran P.,Mahatma Gandhi Government Arts College | Balakrishnan K.,Avvm Sri Pushpam College | Santhanam R.,Kanchi Mamunivar Center for Post Graduate Studies | Mohan S.,Hawasa University Main Campus
Journal of Molecular Structure | Year: 2012

The FT-IR and FT-Raman spectra of 2-chloro-4-nitrotoluene and 4-chloro-2-nitrotoluene have been recorded in the regions 4000-400 and 4000-100 cm-1, respectively. The conformational analyses were performed and the energies of the different possible conformers were determined. The geometry of the most stable conformers of the compounds were optimised with B3LYP method using 6-31G**, 6-311++G** and cc-pVTZ basis sets. The optimised structural parameters of the most stable conformer were used in the vibrational frequency calculations. The Raman intensities were also determined with B3LYP method using cc-pVTZ basis set. The force constants obtained from the B3LYP/6-311++G** method have been utilised in the normal coordinate analysis. The temperature dependence of the thermodynamic properties heat capacity at constant pressure (Cp), entropy (S) and enthalpy change (ΔH0→T) for both the compounds were also determined by B3LYP/6-311++G ** method. The total electron density and MESP surfaces of the molecules were constructed by using B3LYP/6-311++G ** method to display electrostatic potential (electron + nuclei) distribution. The electronic properties HOMO and LUMO energies were measured. The influences of chloro and nitro groups on the skeletal modes have been investigated. © 2012 Elsevier B.V. All rights reserved.


Arjunan V.,Kanchi Mamunivar Center for Post Graduate Studies | Senthilkumari S.,Kanchi Mamunivar Center for Post Graduate Studies | Ravindran P.,Mahatma Gandhi Government Arts College | Mohan S.,University of the Humanities
Journal of Molecular Structure | Year: 2014

The FTIR and FT-Raman vibrational spectra of N-(4-bromophenyl)-2,2- dichloroacetamide molecule has been recorded and analysed the complete vibrational fundamental modes of the most stable geometry of the compound using the experimental FTIR and FT-Raman data on the basis of peak positions, relative intensities and quantum chemical studies. The observed vibrational frequencies were compared with the theoretical wavenumbers of the optimised geometry of the compound obtained from the DFT-B3LYP gradient calculations employing the high level 6-311++G** and cc-pVTZ basis sets. The effect of substituent Br in the amide moiety have been analysed and compared. The kinetic and thermodynamic stability and chemical reactivity descriptors of the molecule have been determined. The reactive centres are found from the molecular electrostatic potential and the atomic charges. The limits of electrostatic potential are -9.617e × 10-3 and +9.617e × 10 -3. The molecule has great electronegativity difference, charge is very polarized, and there are significant differences in electron density in different regions of the molecule. The lone pair donor orbital, nN → π* CO interaction possess a strong stabilisation of 64.21 kcal mol-1. © 2014 Elsevier B.V. All rights reserved.


Arjunan V.,Kanchi Mamunivar Center for Post Graduate Studies | Thillai Govindaraja S.,Bharathiar University | Ravindran P.,Mahatma Gandhi Government Arts College | Mohan S.,University of the Humanities
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2014

The complete vibrational assignment and analysis of N-carbethoxyphthalimide were carried out using the experimental FTIR and FT-Raman data in the range 4000-450 and 4000-100 cm-1, respectively along with quantum chemical studies of the compound using DFT-B3LYP gradient calculations employing the 6-31G**, 6-311++G** and cc-pVDZ basis sets. The 1H (400 MHz; CDCl3) and 13C (100 MHz; CDCl3) nuclear magnetic resonance (NMR) spectra were also recorded. Due to the partial ionic nature of the carbonyl group, the carbon atoms C1 and C3 in NCEP show downfield effect and the corresponding observed chemical shift of both are observed at 163.76 ppm and the carbon atom C16 in the carbethoxy group also give signal in the downfield at 148.45 ppm. The active sites are determined by molecular electrostatic potential. The possible electronic transitions are determined by HOMO and LUMO orbital shapes and their energies. The structure-chemical reactivity relations of the compound were determined through chemical potential, global hardness, global softness, electronegativity, electrophilicity and local reactivity descriptors by conceptual DFT methods. © 2013 Elsevier B.V. All rights reserved.


Arjunan V.,Kanchi Mamunivar Center for Post Graduate Studies | Raj A.,Kanchi Mamunivar Center for Post Graduate Studies | Ravindran P.,Mahatma Gandhi Government Arts College | Mohan S.,University of the Humanities
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2014

The vibrational fundamental modes of 2-(methylthio)benzimidazole (2MTBI) have been analysed by combining FTIR, FT-Raman and quantum chemical calculations. The structural parameters of the compound are determined from the optimised geometry by B3LYP with 6-31Gâ̂- â̂ -, 6-311++Gâ̂ - â̂ - and cc-pVTZ basis sets and giving energies, harmonic vibrational frequencies, depolarisation ratios, IR intensities and Raman activities. 1H and 13C NMR spectra have been analysed and 1H and 13C nuclear magnetic resonance chemical shifts are calculated using the gauge independent atomic orbital (GIAO) method. The structure-activity relationship of the compound is also investigated by conceptual DFT methods. The chemical reactivity and site selectivity of the molecule has been determined with the help of global and local reactivity descriptors. © 2013 Elsevier B.V. All rights reserved.


Parimala P.A.,Prist University | Parimala P.A.,Tagore Arts College | Madivanane R.,Mahatma Gandhi Government Arts College | Tinabaye A.,Km Center For Post Graduate Studies | Pouchaname V.,Government of Puducherry
Asian Journal of Chemistry | Year: 2016

Quantum chemical calculations of energies, geometrical structure, harmonic vibrational frequencies and bonding features in the heterocyclic compounds of 2-amino-4-methylpyridine, 2-amino-4-methylpyrimidine and 2-amino-4-methyltriazine have been carried out by density functional theory (DFT/B3LYP) method with 6-311++G(d,p) as basis set. The theoretical spectrogram for IR and Raman spectra of these compounds have been constructed. The vibrational frequencies are calculated and scaled values are compared with FT-IR experimental values (NIST) of these three compounds. The study is extended to compare and analyze the differences in some of the physical and chemical properties like bond parameters, atomic charges, thermodynamic properties, HOMO-LUMO analysis etc., in the heterocyclic compounds of 2-amino-4-methylpyridine, 2-amino-4-methylpyrimidine and 2-amino-4-methyltriazine using quantum computational methods.


Kumar E.G.,Mahatma Gandhi Government Arts College | Harilal C.C.,University of Calicut
Indian Journal of Ecology | Year: 2014

Kerala is one among the few Indian States which took initiation in the area of land reforms in early years. The reforms brought about considerable change in socio-economic status of the local inhabitants. This article attempts to analyze the evolution of various land reforms implemented in the state from 1956 to 2012. This article also seeks to examine the changes in the agricultural scenario in addition to the socioeconomic and cultural changes brought by such reforms in the state. Attempts were also carried out to critically evaluate the inadequacies associated with the reforms and scope for its modification.


Arjunan V.,Kanchi Mamunivar Center for Post Graduate Studies | Ravindran P.,Mahatma Gandhi Government Arts College | Santhanam R.,Kanchi Mamunivar Center for Post Graduate Studies | Raj A.,Kanchi Mamunivar Center for Post Graduate Studies | Mohan S.,Hawassa University
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2012

The FTIR and FT-Raman spectra of 1,2-dimethyl-5-nitroimidazole and 2-methyl-5-nitroimidazole have been recorded in the regions 4000-400 and 4000-100 cm-1, respectively. The conformational analyses were performed and the energies of the different possible conformers were determined. The geometry of different conformers of the compounds were optimised with B3LYP and B3PW91 methods using 6-311++G and aug-cc-pVTZ basis sets to characterise all stationary points as minima. The optimised structural parameters of the most stable conformer were used in the vibrational frequency calculations. The Raman activities were also determined with B3LYP method using 6-311++G basis sets. The force constants obtained from the B3LYP/6-311++G method have been utilised in the normal coordinate analysis. The temperature dependence of the thermodynamic properties heat capacity at constant pressure (Cp), entropy (S) and enthalpy change (ΔH0→T) for both the compounds were also determined by B3LYP/6-311++G method. The total electron density and MESP surfaces of the molecules were constructed by NBO analysis using B3LYP/6-311++Gmethod to display electrostatic potential (electron + nuclei) distribution, molecular shape, size, and dipole moments of the molecule. The electronic properties HOMO and LUMO energies were measured. The influences of nitro and methyl groups on the skeletal modes have been investigated. © 2012 Elsevier B.V. All rights reserved.


Senthilarasu G.,MACS Agharkar Research Institute | Kumaresan V.,Mahatma Gandhi Government Arts College | Singh S.K.,MACS Agharkar Research Institute
Mycotaxon | Year: 2010

A new species Hygrocybe manadukaensis, in section Firmae collected from the Uppangala forest of Western Ghats of Karnataka, India is described and illustrated. Both macro- and microscopical features of the present collection are compared with similar or closely related taxa in section Firmae. © 2010. Mycotaxon, Ltd.


Senthilarasu G.,MacsAgharkar Research Institute | Kumaresan V.,Mahatma Gandhi Government Arts College | Singh S.K.,MacsAgharkar Research Institute
Mycotaxon | Year: 2010

A new species, Entoloma vittalii (sect. Cyanula, subg. Leptonia, Entolomataceae), collected from paleotropical regions of the Uppangala forest, Western Ghats, Karnataka, is described and illustrated. Macro- and microscopic differences and similarities are compared with closely related taxa. © 2010. Mycotaxon, Ltd.


PubMed | Mahatma Gandhi Government Arts College, Kanchi Mamunivar Center for Post Graduate Studies, Bharathiar University and University of the Humanities
Type: | Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy | Year: 2014

The complete vibrational assignment and analysis of N-carbethoxyphthalimide were carried out using the experimental FTIR and FT-Raman data in the range 4000-450 and 4000-100 cm(-1), respectively along with quantum chemical studies of the compound using DFT-B3LYP gradient calculations employing the 6-31G**, 6-311++G** and cc-pVDZ basis sets. The 1H (400 MHz; CDCl3) and 13C (100 MHz;CDCl3) nuclear magnetic resonance (NMR) spectra were also recorded. Due to the partial ionic nature of the carbonyl group, the carbon atoms C1 and C3 in NCEP show downfield effect and the corresponding observed chemical shift of both are observed at 163.76 ppm and the carbon atom C16 in the carbethoxy group also give signal in the downfield at 148.45 ppm. The active sites are determined by molecular electrostatic potential. The possible electronic transitions are determined by HOMO and LUMO orbital shapes and their energies. The structure-chemical reactivity relations of the compound were determined through chemical potential, global hardness, global softness, electronegativity, electrophilicity and local reactivity descriptors by conceptual DFT methods.

Loading Mahatma Gandhi Government Arts College collaborators
Loading Mahatma Gandhi Government Arts College collaborators