Eur. Phys. J. Plus (2016) 131: 348
https://doi.org/10.1140/epjp/i2016-16348-3

Regular Article

Bis (3-methoxy-4-hydroxybenzaldehyde-2,4,6-trinitrophenol) organic cocrystal: Synthesis and physico-chemical properties

¹ Department of Physics, Karpagam University, 641021, Coimbatore, India
² Department of Physics, Periyar University, 636011, Salem, India
³ Department of Physics, National Institute of Technology, 620015, Tiruchirappalli, India

^* e-mail: nagaphys@yahoo.com

Received: 9 July 2016
Accepted: 24 August 2016
Published online: 3 October 2016

Abstract

A 3-methoxy-4-hydroxybenzaldehyde-2,4,6-trinitrophenol (mhba-tnp) cocrystal was grown by the slow evaporation solution growth technique using ethanol as a solvent. As-grown crystals were characterized by single crystal X-ray diffraction (XRD) study and crystallized with a centrosymmetric space group. Optical properties of the grown crystal have been studied by Ultraviolet-Visible (UV-Vis) absorption spectra in the range from 200 to 800nm and the band gap energy of the crystal was obtained as 2.8eV. Fourier transform infrared (FTIR) and micro Raman spectral analyses have been carried out to confirm the functional groups present in the title compound. Differential scanning calorimetry (DSC) and polarized light thermomicroscopy (PLTM) analyses were carried out to find the melting point. In addition, the optimized geometric parameters and the molecular orbitals were calculated using density functional theory (DFT) with the help of the Gaussian 03W software.