Investigation of the Mutual Interactions of the Sodium Ion and Some ۱۵-Crown-۵ Ethers through an Experimentally Based QSPR Model and Quantum Mechanical Features

The mutual interactions between the sodium ion (Na+) and hydrogen, carbon and oxygen atoms of the rings of a number of ۱۵-crown-۵ ether (۱۵C۵) derivatives were explored. Three different categories of descriptors including dipole moments, orbital energies and atomic charges were obtained from quantum mechanical calculations. A reliable correlation between stability constant (logK) of the ۱۵C۵ ethers and the mentioned electronic features was constructed. The model reveals considerable contributions of the C۸ and C۹ atoms in comparison to the other atoms in the rings. Moreover, quantum mechanical calculations confirmed the role of these two carbon atoms on the stability of the structures. Furthermore, a quantitative structure property relationship (QSPR) model was conducted on stability constant values of the mentioned complexes. Furthermore, it is found that a significant electron charge density has condensed between the hydrogen atoms of the rings and sodium ion. Also, ionic character of the interactions between the sodium ion and oxygen atoms of the ring was verified.

کلیدواژه ها:

۱۵-Crown-۵ ether ، stability constant ، QSPR ، Orbital energies ، Electronic descriptors