Structural and vibrational spectroscopic studies on charge transfer and ionic hydrogen bonding interactions of melaminium benzoate dihydrate

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
N KanagatharaG Anbalagan

Abstract

Single crystals of melaminium benzoate dihydrate (MBDH) have been grown from aqueous solution by the slow solvent evaporation method at room temperature. Crystalline nature of the grown crystal has been confirmed by X-ray powder diffraction studies. The optimized geometry, frequency and intensity of the vibrational bands of MBDH were obtained by the Hartree-Fock and density functional theory using B3LYP/cam-B3LYP with 6-311++G(d,p) basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with the experimental FT-IR and FT-Raman spectral values. The obtained vibrational wavenumbers and optimized geometric parameters are found to be in good agreement with the experimental data. UV-Visible spectrum was recorded in the region 200-400 nm and the electronic properties, HOMO-LUMO energies and other related electronic parameters are calculated. The isotropic chemical shifts computed by (1)H and (13)C NMR analysis also show good agreement with experimental observation. Natural bond orbital (NBO) analysis has been performed on MBDH compound to analyze the stability of the molecule arising from hyperconjugative interactions and charge delocalization. Molecular electrostatic potential surface...Continue Reading

References

Jun 14, 2005·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·V KrishnakumarT Chithambarathanu
Sep 13, 2006·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Y Atalay, D Avci
Dec 2, 2008·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Abbas TeimouriHossein A Dabbagh
Oct 27, 2012·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·N KanagatharaG Anbalagan
Dec 12, 2012·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·J B BhagyasreeEsin Aki
Jan 12, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Hasan TanakMarek Drozd
May 21, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·N KanagatharaG Anbalagan
Oct 29, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·V SangeethaG Anbalagan
Feb 22, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·V SangeethaG Anbalagan

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