Experimental and Computational Studies on L – Histidinium Dipicrate Dihydrate

Good quality single crystal of L-Histidiniumdipicrate dehydratewas grown by slow evaporation method. The structure of the grown crystal as determined by single crystal XRD diffraction analysis revealed that it belongs to the monoclinic system with space group P21. The presence of functional groups in the LHDP was confirmed by FT-IR. FT-IR spectrum of the grown crystal was recorded in the range 400 cm-1 to 4000 cm-1 using KBr pellet technique on BRUKKER IFS FT-IR Spectrometer. Vibrational patterns and the good crytstallinity were indicated by powder X-ray diffraction method. The crystal system was identified by single crystal XRD method using ENRAF NONIUS CAD-4 single X-ray diffractometerwith MoKα radiation (λ=0.71073 Å). Thermogravimetric and differential thermal analyses revealed the thermal stability of the crystal. The Optical band gap energy (Eg) for the crystal was calculated to be 4.9eV.