Theoretical study for Vibration, Energy gap and Thermodynamic of Tetrahydrofuran (THF) pure and its Derivatives in Gas Phase Base on DFT

Abstract

The spectroscopic, vibrational and electronic properties of Tetrahydrofuran (THF) pure and its derivatives (THF amino, THF diamino, THF Cu, THF 2Cu), Density functional theory was used to perform of calculation the gas phase. Energy gap, and thermodynamic properties we have plotted frontier orbital HOMO-LUMO surface to explain the reactive nature of THF and its derivatives. It was observed to have  energy gap of THF Cu (2.085eV), THF 2Cu (0.987eV) with LDA, Moreover, The Thermodynamic properties parameters such as thermal energy, entropy(S), Enthalpy, Gibbs free energy and molar heat Capacity(Cp) of this compound in the gas phase in different temperatures were determined by DFT Tetrahydrofuran and its derivatives are an excellent candidate for future studies of semiconductor and optoelectronic materials.