I Hubert Joe

Publications (77)166.02 Total impact

• Article: Growth and vibrational spectral investigation of nonlinear optical crystal L-Argininum Perchlorate-DFT study.

  D Manimaran, C Jesintha John, V K Rastogi, I Hubert Joe
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  ABSTRACT: Nonlinear optical active L-Argininum Perchlorate single crystals are grown by slow evaporation technique. The second-order NLO properties of the molecule are studied by Kurtz-Perry powder technique. FT-IR, FT-Raman spectra have been recorded and analyzed. The equilibrium geometry, vibrational wavenumbers and the first order hyperpolarizability have been calculated with the aid of density functional theoretical method. The NBO analysis explains the intramolecular interactions, electron densities within the molecule. It also confirms the presence of weak intermolecular C-H⋯O hydrogen bonding in the molecule. The blue-shift in CH stretching wavenumbers is due to the C-H⋯O hydrogen bonding. The Mulliken population analysis on atomic charges and the HOMO, LUMO energies were also calculated.
  Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 02/2013; 109C:173-178. · 2.10 Impact Factor
• Article: Molecular structure and vibrational spectral investigation of charge transfer NLO crystal Naphthalene Picrate for THz application.

  M Amalanathan, I Hubert Joe, V K Rastogi
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  ABSTRACT: Molecular structure and the vibrational spectra of Naphthalene Picrate have been calculated using density functional theoretical computation and compared with the experimental. The dipole moments (μ), polarizability (α), first hyperpolarizabilities (β) second hyperpolarizability (γ) and frontier molecular orbital energies are computed at the DFT level. The frontier molecular orbital calculation shows the inverse relationship of HOMO-LUMO gap with the total static hyperpolarizability. The hyperpolarizability value reveals that these classes of organic compounds show very large non-linear optical properties. Natural Bond Orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction. Terahertz time-domain spectroscopy has been used to detect the absorption spectra in the frequency range from 0.2 to 1.5THz.
  Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 02/2013; 108C:256-267. · 2.10 Impact Factor
• Article: Structural conformations and density functional study on the intramolecular charge transfer based on vibrational spectra of 2,4-dihydroxy-N'-(4-methoxybenzylidene)benzohydrazide.

  D M Suresh, D Sajan, Yun-Peng Diao, Ivan Němec, I Hubert Joe, V Bena Jothy
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  ABSTRACT: The NIR-FT Raman and FT-IR spectra of 2,4-dihydroxy-N'-(methoxybenzylidene) benzohydrazide (DMBBH) molecule have been recorded and analyzed. Density functional theory (DFT) calculations at the B3LYP/6-31G(d) level has been used to compute energies of different conformers of DMBBH to find out their stability, the optimized geometry of the most stable conformer and its vibrational spectrum. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential surfaces (ESP). A complete vibrational analysis has been attempted on the basis of experimental infrared and Raman spectra and calculated vibrational modes and potential energy distribution over the internal coordinates. The vibrational analysis confirm the charge transfer interaction between the phenyl rings through CNN skeleton. The broadening of the band at 1631cm(-1) and the appearance of the band at 1556cm(-1) strongly suggests the existence of proton equilibrium.
  Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 02/2013; 110C:157-168. · 2.10 Impact Factor
• Article: DFT computation and experimental analysis of vibrational and electronic spectra of phenoxy acetic acid herbicides.

  D Arul Dhas, I Hubert Joe, S D D Roy, S Balachandran
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  ABSTRACT: An absolute vibrational analysis has been attempted on the basis of experimental FTIR and NIR-FT Raman spectra with calculated vibrational wavenumbers and intensities of phenoxy acetic acids. The equilibrium geometry, bonding features and harmonic vibrational wavenumbers have been calculated with the help of B3LYP method with Dunning correlation consistent basis set aug-cc-pVTZ. The electronic structures of molecular fragments were described in terms of natural bond orbital analysis, which shows intermolecular OH⋯O and intramolecular CH⋯O hydrogen bonds. The electronic absorption spectra with different solvents have been investigated in combination with time-dependent density functional theory calculation. The pKa values of phenoxy acetic acids were compared.
  Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 02/2013; 108C:89-99. · 2.10 Impact Factor
• Article: Vibrational spectra and density functional theoretical calculations on the anti-neurodegenerative drug: Orphenadrine hydrochloride.

  Bismi Edwin, I Hubert Joe
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  ABSTRACT: Vibrational spectral analysis and quantum chemical computations based on density functional theory have been performed on the anti-neuro-degenerative drug Orphenadrine hydrochloride. The geometry, intermolecular hydrogen bond, and harmonic vibrational frequencies of the title molecule have been investigated with the help of B3LYP method. The calculated molecular geometry has been compared with the experimental data. The various intramolecular interactions have been exposed by natural bond orbital analysis. The distribution of Mulliken atomic charges and bending of natural hybrid orbitals also reflect the presence of intramolecular hydrogen bonding. The analysis of the electron density of HOMO and LUMO gives an idea of the delocalization and low value of energy gap indicates electron transport in the molecule and thereby bioactivity. Effective docking of the drug molecule with NMDA receptor subunit 3A also enhances its bioactive nature.
  Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 07/2012; 97:838-46. · 2.10 Impact Factor
• Article: Vibrational spectra and natural bond orbital analysis of organic crystal l-prolinium picrate.

  Bismi Edwin, M Amalanathan, I Hubert Joe
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  ABSTRACT: Vibrational spectral analysis and quantum chemical computations based on density functional theory (DFT) have been performed on the organic crystal l-prolinium picrate (LPP). The equilibrium geometry, various bonding features and harmonic vibrational wavenumbers of LPP have been investigated using B3LYP method. The calculated molecular geometry has been compared with the experimental data. The detailed interpretation of the vibrational spectra has been carried out with the aid of VEDA 4 program. The various intramolecular interactions confirming the biological activity of the compound have been exposed by natural bond orbital analysis. The distribution of Mulliken atomic charges and bending of natural hybrid orbitals associated with hydrogen bonding also reflects the presence of intramolecular hydrogen bonding thereby enhancing bioactivity. The analysis of the electron density of HOMO and LUMO gives an idea of the delocalization and low value of energy gap indicates electron transport in the molecule and thereby bioactivity. Vibrational analysis reveals the presence of strong O-H⋯O and N-H⋯O interaction between l-prolinium and picrate ions providing evidence for the charge transfer interaction between the donor and acceptor groups and is responsible for its bioactivity.
  Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 05/2012; 96:10-7. · 2.10 Impact Factor
• Article: Vibrational spectra and ab initio computations of sarcosinium oxalate monohydrate

  V. Bena Jothy, T. Vijayakumar, D. Sajan, V. S. Jayakumar, I. Hubert Joe
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  ABSTRACT: Single crystals of sarcosinium oxalate monohydrate (SOM) are grown by the slow-evaporation technique at ambient temperature, and vibrational spectroscopic analysis is carried out using NIR-FT Raman, FT-IR, and SERS spectra. The normal mode frequencies and corresponding vibrational analysis of SOM are examined theoretically using the Gaussian’98 set of quantum chemical codes. The two bands present in the SOM ν C=O region, clearly observed in the Raman spectrum, are assigned to “free” and “bonded” carbonyl groups with the hydrogen atom. Vibrational analysis indicates the presence of C-H—O hydrogen bonding interaction producing a blueshift of the C-H stretching frequency.
  Laser Physics 05/2012; 16(8):1242-1252. · 3.61 Impact Factor
• Article: Surface-enhanced Raman scattering and DFT theoretical studies on the adsorption behavior of plumbagin on silver nanoparticles

  D. Sajan, Thomas Kuruvilla, K. P. Laladhas, I. Hubert Joe
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  ABSTRACT: The comparative study of normal Raman spectrum with the SERS along with the DFT calculations predicts the adsorption geometry of plumbagin on silver surface. The surface geometry of plumbagin molecule was studied by analysis of the SERS spectra adsorbed on silver colloid surfaces. The large enhancement of inplane ring stretching and C-H in-plane bending modes in the surface-enhanced Raman scattering spectrum indicates that the molecule is adsorbed on the silver surface in a stand-on orientation of PLBN on a silver surface. KeywordsSurface enhanced Raman spectroscopy–IR–Raman–DFT
  Indian Journal of Physics and Proceedings of the Indian Association for the Cultivation of Science -New Series- 04/2012; 85(3):477-484. · 0.38 Impact Factor
• Source

  Available from: ias.ac.in

  Article: Surface enhanced Raman spectra of the organic nonlinear optic material: Methyl 3-(4-methoxy phenyl)prop-2-enoate

  D. Sajan, I. Hubert Joe, V. S. Jayakumar, Jacek Zaleski
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  ABSTRACT: The surface geometry of methyl 3-(4-methoxy phenyl)prop-2-enoate molecule was studied by analysis of the SERS spectra adsorbed on silver colloid surfaces. For a reliable analysis of the SERS spectrum, we also performed density functional theoretical calculations. The absence of a C-H stretching vibrations and the observed C-H out-of-plane bending modes suggest that the MMP molecule may be adsorbed in a flat on orientation to the surface. The SERS spectral studies predict a tilted orientation of ethylenic bridge with respect to the phenyl ring.
  Journal of Chemical Sciences 04/2012; 120(4):405-410. · 1.18 Impact Factor
• Article: Electronic absorption and vibrational spectra and nonlinear optical properties of L-valinium succinate.

  C Jesintha John, T S Xavier, G Lukose, I Hubert Joe
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  ABSTRACT: FT-Raman and FTIR techniques have been applied to investigate the potential nonlinear optical material l-valinium succinate. A detailed interpretation of the vibrational spectra was carried out with the aid of potential energy distribution analysis. Density functional theory is applied to explore the nonlinear optical properties of the molecule. Good consistency is found between the calculated results and the experimental data for IR and Raman spectra. The natural bond orbital analysis confirms the occurrence of strong intramolecular N-H⋯O hydrogen bonding.
  Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 01/2012; 85(1):66-73. · 2.10 Impact Factor
• Article: Analysis of vibrational spectra and nonlinear optical properties of organic molecule L-alaninium formate.

  C Jesintha John, T S Xavier, M Amalanathan, I Hubert Joe, V K Rastogi
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  ABSTRACT: Vibrational and electronic spectra of the crystallized nonlinear optical molecule L-alaninium formate have been recorded and analyzed. The equilibrium geometry, vibrational wavenumbers, and the first order hyperpolarizability of the crystal have been calculated with the help of density functional theory computations. The N-H···O bond distance shows the presence of intramolecular hydrogen bonding and the result is confirmed by the natural bond orbital analysis. The HOMO-LUMO energy gap and the first order hyperpolarizability was calculated and it supports the nonlinear optical activity of the L-alaninium formate crystal.
  Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 10/2011; 86:174-80. · 2.10 Impact Factor
• Article: DFT-based molecular modeling, NBO analysis and vibrational spectroscopic study of 3-(bromoacetyl)coumarin.

  D Sajan, Y Erdogdu, R Reshmy, Ö Dereli, K Kurien Thomas, I Hubert Joe
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  ABSTRACT: The NIR-FT Raman and FT-IR spectra of 3-(bromoacetyl)coumarin (BAC) molecule have been recorded and analyzed. Density functional theory (DFT) calculation of two BAC conformers has been performed to find the optimized structures and computed vibrational wavenumbers of the most stable one. The obtained vibrational wavenumbers and optimized geometric parameters were seen to be in good agreement with the experimental data. Characteristic vibrational bands of the pyrone ring and methylene and carbonyl groups have been identified. The lowering of HOMO-LUMO energy gap clearly explains the charge transfer interactions taking place within the molecule.
  Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 07/2011; 82(1):118-25. · 2.10 Impact Factor
• Article: FT-IR, Raman and DFT study of 2-amino-5-fluorobenzoic acid and its biological activity with other halogen (Cl, Br) substitution.

  T S Xavier, I Hubert Joe
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  ABSTRACT: The Fourier-transform Raman and infrared spectra of 2-amino-5-fluoro benzoic acid has been recorded and analyzed. The optimized geometry of the other halogen substitution (Cl, Br) have been computed with the help of density functional theory. The detailed interpretation of vibrational spectra of 2-amino-5-fluoro benzoic acid have performed in terms of potential energy distribution analysis. Natural bond orbital analysis on 2-amino-5-fluoro benzoic acid, 2-amino-5-chloro benzoic acid and 2-amino-5-bromo benzoic acid has been carried out for various intramolecular interactions that are responsible for the stabilization of the molecule. The pKa values of 2-amino-5-fluoro benzoic acid, 2-amino-5-chloro benzoic acid and 2-amino-5-bromo benzoic acid are computed using MOPAC and it is related with HOMO-LUMO energy difference obtained from Gaussian 03 software. The biological activity of 2-amino-5-fluoro benzoic acid has been predicted based on these values. The inhibition activity of 2-amino-5-bromo benzoic acid with the protein tyrosine kinase 3LQ8 is simulated by using Autodock software.
  Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 07/2011; 79(2):332-7. · 2.10 Impact Factor
• Article: Vibrational spectra and first order hyperpolarizability studies of dimethyl amino pyridinium 4-nitrophenolate 4-nitrophenol.

  C Jesintha John, M Amalanathan, A R Twinkle, P Srinivasan, I Hubert Joe
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  ABSTRACT: Vibrational spectra of the organic nonlinear optical crystallized dimethyl amino pyridinium 4-nitrophenolate 4-nitrophenol have been recorded and analyzed. The spectral interpretation has been done based on the density functional theory using the standard B3LYP/LANL2DZ basis set. Total energy distribution is calculated using the scaled quantum mechanic program. Natural bond orbital analysis is also used to explain the inter and intra molecular hydrogen bonding. The relative second harmonic efficiency of the compound is found to be 15 times greater than that of KDP. The effect of intermolecular hydrogen bonding between the phenolate ion of 4-nitrophenol with N-atom of pyridine ring is sufficiently more, enhancing the β value which is the required property of a system to be NLO active.
  Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 06/2011; 81(1):151-61. · 2.10 Impact Factor
• Article: Intramolecular charge transfer and Z-scan studies of a semiorganic nonlinear optical material sodium acid phthalate hemihydrate: a vibrational spectroscopic study.

  D Sajan, N Vijayan, K Safakath, Reji Philip, I Hubert Joe
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  ABSTRACT: FT-IR and Raman spectra of the nonlinear optical material sodium acid phthalate hemihydrate crystal have been recorded and analyzed. The equilibrium geometry, bonding features, and harmonic vibrational wavenumbers have been investigated with the help of the B3LYP density functional theory method. A detailed interpretation of the vibrational spectra was carried out with the aid of normal coordinate analysis following the scaled quantum mechanical force field methodology. The natural bond orbital analysis confirms the occurrence of strong intermolecular hydrogen bonding in the molecule. Nonlinear optical absorption of the sample has been studied at 532 nm using single 5 ns laser pulses, employing the open-aperture Z-scan technique. It is found that the NaAPH molecule is a potential candidate for optical limiting applications.
  The Journal of Physical Chemistry A 06/2011; 115(29):8216-26. · 2.95 Impact Factor
• Article: Nonplanar property study of antifungal agent tolnaftate-spectroscopic approach.

  D Arul Dhas, I Hubert Joe, S D D Roy, S Balachandran
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  ABSTRACT: Vibrational analysis of the thionocarbamate fungicide tolnaftate which is antidermatophytic, antitrichophytic and antimycotic agent, primarily inhibits the ergosterol biosynthesis in the fungus, was carried out using NIR FT-Raman and FTIR spectroscopic techniques. The equilibrium geometry, various bonding features, harmonic vibrational wavenumbers and torsional potential energy surface (PES) scan studies have been computed using density functional theory method. The detailed interpretation of the vibrational spectra has been carried out with the aid of VEDA.4 program. Vibrational spectra, natural bonding orbital (NBO) analysis and optimized molecular structure show the clear evidence for electronic interaction of thionocarbamate group with aromatic ring. Predicted electronic absorption spectrum from TD-DFT calculation has been compared with the UV-vis spectrum. The Mulliken population analysis on atomic charges and the HOMO-LUMO energy were also calculated. Vibrational analysis reveals that the simultaneous IR and Raman activation of the C-C stretching mode in the phenyl and naphthalene ring provide evidence for the charge transfer interaction between the donor and acceptor groups and is responsible for its bioactivity as a fungicide.
  Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 04/2011; 79(5):993-1003. · 2.10 Impact Factor
• Article: FT –IR, RAMAN and DFT study of 2-amino-5-fluorobenzoic acid and its biological activity with other halogen (Cl,Br) substitution

  Xavier.T.S, I. Hubert Joe
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  ABSTRACT: TheFourier-transformRamanandinfraredspectraof2-amino-5-fluorobenzoicacidhasbeenrecorded andanalyzed.Theoptimizedgeometryoftheotherhalogensubstitution(Cl,Br)havebeencomputed withthehelpofdensityfunctionaltheory.Thedetailedinterpretationofvibrationalspectraof2-amino-5- fluorobenzoicacidhaveperformedintermsofpotentialenergydistributionanalysis.Naturalbondorbital analysison2-amino-5-fluorobenzoicacid,2-amino-5-chlorobenzoicacidand2-amino-5-bromobenzoic acidhasbeencarriedoutforvariousintramolecularinteractionsthatareresponsibleforthestabilization ofthemolecule.ThepKavaluesof2-amino-5-fluorobenzoicacid,2-amino-5-chlorobenzoicacidand 2-amino-5-bromobenzoicacidarecomputedusingMOPACanditisrelatedwithHOMO–LUMOenergy differenceobtainedfromGaussian03software.Thebiologicalactivityof2-amino-5-fluorobenzoicacid hasbeenpredictedbasedonthesevalues.Theinhibitionactivityof2-amino-5-bromobenzoicacidwith theproteintyrosinekinase3LQ8issimulatedbyusingAutodocksoftware.
  Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 01/2011; 79:332–337.
• Source

  Available from: Mauricio Palafox

  Article: Density functional theory calculations and vibrational spectral analysis of 3,5-(dinitrobenzoic acid).

  M Amalanathan, V K Rastogi, I Hubert Joe, M A Palafox, Rashmi Tomar
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  ABSTRACT: The FT-IR and Raman spectra of 3,5-dinitrobenzoic acid (DNBA) have been recorded and analyzed. The equilibrium geometry, various bonding and harmonic vibrational wavenumbers have been calculated with the help of density functional theory (DFT) method. Most of the vibrational modes are observed in the expected range. Mulliken population analysis shows the interactions C-N-O⋯H-C and C-O⋯H-C. The most possible interaction is explained using natural bond orbital (NBO) analysis. The strengthening and polarization of the CO bond increases due to the degree of conjugation. HOMO-LUMO energy and the thermodynamic properties are also evaluated.
  Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 01/2011; 78(5):1437-44. · 2.10 Impact Factor
• Article: Charge transfer interaction and terahertz studies of a nonlinear optical material L-glutamine picrate: A DFT study.

  M Amalanathan, I Hubert Joe, S S Prabhu
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  ABSTRACT: Charge transfer interaction, vibrational spectra, and DFT computation of l-glutamine picrate has been analyzed. The equilibrium geometry, bonding features, and harmonic vibrational wavenumbers have been investigated with the help of B3LYP density functional theory method. The natural bond orbital analysis confirms the occurrence of strong intramolecular hydrogen bonding in the molecule. Terahertz time-domain spectroscopy was used to detect the absorption spectra in the frequency range from 0.025 to 2.8 THz. The vibrational modes found in molecular crystalline materials should be described as phonon modes with strong coupling to the intramolecular vibrations.
  The Journal of Physical Chemistry A 12/2010; 114(50):13055-64. · 2.95 Impact Factor
• Article: Electronic and structural effects on the nonlinear optical behavior in π‐conjugated structure bis(4‐nitrophenyl) carbonate: a vibrational spectroscopic approach

  C. Ravikumar, Miss Pillai Indu Ramachandra, I. Hubert Joe
  Journal of Raman Spectroscopy 10/2010; 42(5):1193 - 1201. · 3.09 Impact Factor