Complexation of cryptand(۲۲۲) with Li+ a nd K+: AIM and NBO analyses

In recent years, D FT [۱] stu dies of complexation of crown ethers with alk ali-metal c ations have b een extend ed because o f their unique properties such as ion selectivity. In this res earch, cryptand(۲۲۲) co mplexations with Li+ and K+ are st udied theore tically. The structures are as follow s:Meth ods:B۳LYP/۶-۳۱۱G le vel of theo ry was used for all calc ulations. The natural bond orbital ( NBO) analysis [۲] was p erformed to characteriz e the second-order interaction energy. The atoms in molecules (AIM) [۳] was utilized to describe the binding characteristic between donors and accept ors.

کلیدواژه ها:

DFT ، Binding ene rgy ، Cryptand ، AIM ، N BO