Investigation of the Mutual Interactions of the Sodium Ion and Some 15-Crown-5 Ethers through an Experimentally Based QSPR Model and Quantum Mechanical Features

Sanchooli, Mahmood; Karimi, Pouya; Shiri, Fereshteh

doi:10.22034/cas.2025.233426

Investigation of the Mutual Interactions of the Sodium Ion and Some 15-Crown-5 Ethers through an Experimentally Based QSPR Model and Quantum Mechanical Features

Articles in Press

Document Type : Original Article

Authors

Mahmood Sanchooli

Pouya Karimi

Fereshteh Shiri

Department of Chemistry, Faculty of Science, University of Zabol, Zabol, Iran

https://doi.org/10.22034/cas.2025.233426

Abstract

The mutual interactions between the sodium ion (Na⁺) and hydrogen, carbon and oxygen atoms of the rings of a number of 15-crown-5 ether (15C5) 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 15C5 ethers and the mentioned electronic features was constructed. The model reveals considerable contributions of the C₈ and C₉ 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.

Graphical Abstract