ffect of Heat Transfer, and Cation-anion Interaction Calculations of Chloramphenicol Derivatives as Antibacterial and Anticancer agents. Quantum Chemical Study
Abstract
A
A comprehensive theoretical study was completed for Chloramphenicol Derivatives as an antibacterial agent and an anticancer agent, this study included the calculations of the energetic behavior, heat transfer, cation-anion interaction, in gas and water phase.
The amount of energy gap between EHOMO and ELUMO, total energy for various orbital transitions, chemical hardness and softness, electrophilicity index, electro-negativity calculations were done with density functional theory (DFT) at the B3LYP/6-311G levels, also, the effect of heat transfer on thermodynamics properties (Enthalpy, Entropy, Heat capacity), Transfer reaction of the protons between anion and cation in the status of a (single ion pair unit) was investigated, on another hand, the action of proton transmitting reaction who may have a role in the physical-chemistry properties changing of ionic liquids was also discussed.
This study was implemented with two stages: the first stage using the gas phase (optimum, anion, and cation), and the second stage was with the water phase (optimum, anion, and cation). All results were studied and discussed carefully.
Keywords: Chloramphenicol; cation; anion; electro-negativity; Quantum chemical properties; heat transfer
