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  • 1.
    Bendahou, Abdelkader
    et al.
    Laboratoire de Chimie Organométallique et Macromoléculaire – Matériaux Composites, Faculty of Sciences and Technologies of Marrakesh, Cadi Ayyad University, Avenue Abdekrim Elkhattabi, BP549, Marrakech, Morocco.
    Hajlane, Abdelghani
    Laboratoire de Chimie Organométallique et Macromoléculaire – Matériaux Composites, Faculty of Sciences and Technologies of Marrakesh, Cadi Ayyad University, Avenue Abdekrim Elkhattabi, BP549, Marrakech, Morocco.
    Dufresne, Alain
    The International School of Paper, Print Media and Biomaterials (Pagora), Grenoble Institute of Technology.
    Boufi, Sami
    Laboratoire Sciences des Matériaux et Environment, LMSE, University of Sfax.
    Kaddami, Hamid
    Laboratoire de Chimie Organométallique et Macromoléculaire – Matériaux Composites, Faculty of Sciences and Technologies of Marrakesh, Cadi Ayyad University, Avenue Abdekrim Elkhattabi, BP549, Marrakech, Morocco.
    Esterification and amidation for grafting long aliphatic chains on to cellulose nanocrystals: a comparative study2015In: Research on chemical intermediates (Print), ISSN 0922-6168, E-ISSN 1568-5675, Vol. 41, no 7, p. 4293-4310Article in journal (Refereed)
    Abstract [en]

    Heterogeneous modification of cellulose nanocrystals (CNC) has been achieved by using esterification and amidification to attach long aliphatic chains. Long-chain aliphatic acid chlorides and amines were used as grafting reagents. Surface grafting with acyl chains was confirmed by Fourier-transform infrared spectroscopy, elemental analysis, and X-ray photoelectron spectroscopy. It was found that the degree of substitution (DS) of the surface is highly dependent on the method of modification. Irrespective of grafting approach, the modified CNC was found to be hydrophobic after modification, as attested by contact angle measurement. The main emphasis was on the correlation between DS and the extent of surface grafting

  • 2.
    Viveka, Shivapura
    et al.
    Department of Studies in Chemistry, Mangalagangotri, Mangalore University, Konaje.
    Gowda, Vasantha
    Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Chemical Engineering.
    Dinesha, Dinesha
    Department of Studies in Chemistry, Mangalagangotri, Mangalore University, Konaje.
    Naveen, Shivalingegowda
    Institution of Excellence, Vijnana Bhavana, Manasagangotri, University of Mysore.
    Lokanath, Neratur Krishnappagowda
    Department of Studies in Physics, Manasagangotri, University of Mysore.
    Nagaraja, Gundibasappa Karikannar
    Department of Studies in Chemistry, Mangalagangotri, Mangalore University, Konaje.
    Structural, spectral, and theoretical investigations of 5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid2016In: Research on chemical intermediates (Print), ISSN 0922-6168, E-ISSN 1568-5675, Vol. 42, no 5, p. 4497-4511Article in journal (Refereed)
    Abstract [en]

    The present research work has focused on combined experimental and theoretical studies of one of the biologically important pyrazole-4-carboxylic acid derivatives, viz. 5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid (C11H10N2O2). The starting material 5-methyl-1-phenyl-1H-4-pyrazolecarboxylate (1) was obtained by the cyclocondensation of ethyl acetoacetate, N,N-dimethylformamide dimethyl acetal (DMF-DMA), and phenylhydrazine, which upon basic hydrolysis yielded the corresponding acid (2). The target compound (2) was characterized by 1H and 13C NMR (solution in DMSO), Fourier transform infrared (FT-IR) spectroscopy, thermo gravimetric analysis, and by single-crystal X-ray diffraction technique. The single crystals of compound (2) were obtained at room temperature by slow evaporation of ethanol as solvent and crystallized in the space group P2 1/n of monoclinic system. The experimental FT-IR and 1H and 13C NMR chemical shifts have been compared to those calculated by means of density functional theory (DFT) at the B3LYP/TZ2P level of theory. The continuum-like screening model was used for geometry optimization of a single molecule and for subsequent calculations of NMR shielding constants in solution (DMSO). Finally, the HOMO–LUMO energy levels were also constructed to study the electronic transition within the molecule by time-dependent TD-DFT method.

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