Abstract

Goudarz Mohaseni Rouzbehani^*, Asadollah Boshra

DOI : http://dx.doi.org/10.13005/ojc/310219

Density functional theory and IEF-PCM wereapplied to studythe complexations of 12-crown-4 and its novel boron nitride substituted isomer ligands and Li⁺ ion in gas, water, and benzene phases. The natural bond orbitals analysis in water and benzene phases has been performed, as well. The results showed that all novel BN crown ethers refer to minima points of the potential energy surfaces in all phases. The NBO analysis also showed that the average stabilization energies in benzene phase are larger than that of in water. The formations of Li⁺ complexes are exothermic and spontaneous in gas phase. The IEF-PCM predictions in solution phases showed spontaneous solvation processes for 12C4 and all BN 12C4 crown ethers. The largest partition constant of isomer 4 complex supports isomer 4 complex as a better candidate than 12C4 between for distribution between benzene and water phases.

Polarized continuum model; Boron nitride 12-crown-4 ethers; Density functional theory; Natural bond orbitals; stability constant; partition constant

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