razieh razavi

Due to the various uses of crown ethers in different fields such as nanotechnology, medicine, agriculture, separation of metals, etc., it is essential to identify and investigate the crown ether structures and substituent effect on their solubility so as to enhance their usage. Therefore, the aim of this study is to investigate the theory of substitution effect on the solubility of crown ethers (12-crown-4) and accordingly select the most appropriate substituents. The first step to accomplishing this goal involved designing the selected molecules followed by the optimization of these molecules using the computational software in the gas phase. Several electron-withdrawing and electron-donating substituents were connected to the molecule and subsequently optimized in the gas and solution phases in the presence of various solvents. This was followed by the computation of energy and dipole moment. A comparison of these values revealed that the bromine substituent possessed the highest energy stability while the chlorine substituent has the highest dipole moment. Moreover, the aqueous solvent has the greatest impact on the ethers' energy and dipole moment.