QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES

Authors : Zaid ALSAWAFF, Fatma KANDEMİRLİ, Hakan Sezgin SAYINER

Pages : 1-11

View : 15 | Download : 9

Publication Date : 2020-07-02

Article Type : Research Paper

Abstract :A quantum theoretical study was done on two of benzimidazole derivatives to calculate the energetic behavior of the compounds in the gas phase, where insert ignore into journalissuearticles values(the density functional theory insert ignore into journalissuearticles values(DFT);, Becke’s three-parameter exchange function and the Lee-Yang-Parr correlation function insert ignore into journalissuearticles values(B3LYP);); was considered to calculate the quantum chemical descriptors such as insert ignore into journalissuearticles values(the energy gap between HOMO and LUMO, the total energy, chemical hardness, softness, electrophilicity index, electro-negativity); calculations. Besides, a theoretical study was done for the compounds, which were in Gas-phase, in order to study and examine the effect of changing the temperature of the molecule which was from insert ignore into journalissuearticles values(200K to 1000K); on thermodynamics properties insert ignore into journalissuearticles values(Enthalpy, Entropy, Heat capacity, and correlation properties);.
Keywords : benzimidazole derivatives, HOMO, LUMO, DFT Calculations, Thermodynamics