Donor-Acce ptor interactions between Be nzocryptand(۲۲۲) and Ca۲+ and Na+

In recent years, th ere has been considerable research on quantu m mechanic al study of c rown ethers. The study of interaction between alkali meta l cations with crown ethers is based on Density Function al Theory ( DFT) [۱]. I n the presen t work, co mplexation of benzocryptand with Ca۲+ and N a+ has been studied. Th e optimize d structures of these tw o complex es are shown in Fig ۱.

کلیدواژه ها:

DFT ، Benzocryptand ، Bindin g energy ، AIM ، NBO ، BCP