Binding energy calcula tion and complex formation constant prediction of so me aza-crown ethers with Cd +۲

In recent years, density functional theory (DFT) cal culations have been used extensively for estima ting molec ular properties. In this paper, B۳L YP level of theory is used to perform theorical calculation on the structure, bin ding energi es and complex formation constants for four ligands in CH ۳CN at ۲۹۸.۱۵ K

کلیدواژه ها:

Complex formatio n constant ، Ab initio calculation ، DFT ، Bindi ng energy ، ۱ -aza-۱۸-cro wn-۶.