Linear and Nonlinear Optical Effects of Melaminium Hydrogen Malonate – DFT Study
N. Kanagathara, V. Ragavendran and N. Prakash
The present paper reports the linear and nonlinear optical properties of melaminium hydrogen malonate (MHM) compound obtained by using the density functional theory. A detailed interpretation on Frontier molecular orbital analysis (FMO), molecular electrostatic potential (ESP), total density spectrum (TDS) and hyperpolarizability is discussed. The optical property of the title compound is supported by UV-Vis absorption spectroscopy. From the TD-DFT UV-Visible spectra it is observed that there is a red shift in absorption wavelength when the gas phase is replaced by different solvents like water, methanol and ethanol. The global chemical reactivity descriptors such as hardness (η), chemical potential (µ), softness (S), electronegativity (χ) and electrophilicity index (ω) of MHM are also calculated. The value of dipole moment and first order hyperpolarizability seem to have 2.163 times higher than that of the standard value of urea. It confirms that this compound is a better nonlinear material for opto-electronic devices and application.
Keywords: UV-Vis, HOMO-LUMO, NLO, First order hyperpolarizability.