Experimental and theoretical spectroscopic studies of branchlet-like SrCO3 superarchitecture

Abstract

Novel SrCO3 superarchitecture was prepared by a simple and inexpensive wet chemical method at room temperature has been investigated. The SrCO3 super architecture is in branchlet-like morphology with diameter of 1 µm and composed of numerous well-aligned nanorods of 52 nm in diameter. It was found that the morphology of the product strongly dependent on the experimental parameters, such as the concentration of aqueous NaOH solution and the reaction temperature. The synthesized nanostructure has been characterized by Field emission scanning electron microscopy (FESEM), X-ray diffraction (XRD), FT-IR and Raman spectroscopies. The vibrational frequencies of the fundamental modes of the compound have been precisely assigned and theoretical results were compared with the experimental vibrations. Theoretical information of the vibrational frequencies (FT-IR and Raman) was obtained by means of Density functional theory (DFT) calculations using DGDZVP basis set. HOMO-LUMO energy gap has been calculated. The Molecular Electrostatic Potential (MEP) analysis reveals the sites for electrophilic attack and nucleophilic reactions in the molecule.