Year: 2019
Type: article
Abstract: In this work, thermodynamic properties (Heat capacity, Entropies, Enthalpy, Gibbs free and Thermal energy) and frontier (HOMO, LUMO) molecular orbitals of a derivative dithiophosphonates molecule which is [+HN(C2H5)3][CH3CHOC6H3(CF3)2)(CH3OC6H4)PS2-] in the ground state were calculated by using the quantum chemical calculation method such as density functional theory (DFT) employing B3LYP and HF levels with the 6-31G(d) basis set. In addition, the frontier molecular orbitals analysis of the molecule were researched using computational methods. Properties about the charge density distribution of the title compound and its chemical reactivity has been investigated with mapping molecular electrostatic potential surface.
DOI: 10.21597/jist.442911
Author: Alpaslan BAYRAKDAR
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W2945560494