Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2013-04-15

Structural and vibrational spectral investigations of melaminium maleate monohydrate by FTIR, FT-Raman and quantum chemical calculations.

V Arjunan, M Kalaivani, M K Marchewka, S Mohan

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 107 , 90-101, (2013)

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Abstract

The structural investigations of the molecular complex of melamine with maleic acid, namely melaminium maleate monohydrate have been carried out by quantum chemical methods in addition to FTIR, FT-Raman and far-infrared spectral studies. The quantum chemical studies were performed with DFT (B3LYP) method using 6-31G(**), cc-pVDZ and 6-311++G(**) basis sets to determine the energy, structural and thermodynamic parameters of melaminium maleate monohydrate. The hydrogen atom from maleic acid was transferred to the melamine molecule giving the singly protonated melaminium cation. The ability of ions to form spontaneous three-dimensional structure through weak OH···O and NH···O hydrogen bonds shows notable vibrational effects.Copyright © 2013 Elsevier B.V. All rights reserved.