AB INITIO INVESTIGATION OF 12-CROWN-4 AND BENZO-12-CROWN-4 COMPLEXES WITH Li⁺, Na⁺, K⁺, Zn²⁺, Cd²⁺, AND Hg²⁺

• DOI: 10.22146/ijc.21488
• Publication Date: 2019-01-03T04:04:29Z
• Authors: Yahmin Yahmin; Harno Dwi Pranowo; Ria Armunanto
• Keywords: 15-Crown-5

The structure and binding energies of 12-crown-4 benzo-12-crown-4 complexes with Li+, Na+, K+, Zn2+, Cd2+, Hg2+were investigated ab initio calculations using Hartree-Fock approximation second-order perturbation theory. basis set used in this study is lanl2mb. optimization cation-crown ether was evaluated at HF/lanl2mb level theory interaction energy the corresponding calculated MP2/lanl2mb (MP2/lanl2mb//HF/lanl2mb). Interactions crown ethers cations were discussed term parameter ether. show that all complex formed from transition metal more stable than alkali cations. Keywords: 12-crown-4, benzo-12-crown-4, metals, metals