AB INITIO INVESTIGATION OF 12-CROWN-4 AND BENZO-12-CROWN-4 COMPLEXES WITH Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup>, Zn<sup>2+</sup>, Cd<sup>2+</sup>, AND Hg<sup>2+</sup>
The structure and binding energies of 12-crown-4 and benzo-12-crown-4 complexes with Li+, Na+, K+, Zn2+, Cd2+, and Hg2+were investigated with ab initio calculations using Hartree-Fock approximation and second-order perturbation theory. The basis set used in this study is lanl2mb. The structure optim...
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doaj-013ba3a2c4774c748558fa21067bf7322020-11-24T23:58:53ZengUniversitas Gadjah MadaIndonesian Journal of Chemistry1411-94202460-15782010-06-0110110610910.22146/ijc.2148814586AB INITIO INVESTIGATION OF 12-CROWN-4 AND BENZO-12-CROWN-4 COMPLEXES WITH Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup>, Zn<sup>2+</sup>, Cd<sup>2+</sup>, AND Hg<sup>2+</sup>Yahmin Yahmin0Harno Dwi Pranowo1Ria Armunanto2Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Malang; Postgraduate Student of Chemistry Department, Faculty of Mathematic and Natural Sciences, Universitas Gadjah MadaDepartment of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281The structure and binding energies of 12-crown-4 and benzo-12-crown-4 complexes with Li+, Na+, K+, Zn2+, Cd2+, and Hg2+were investigated with ab initio calculations using Hartree-Fock approximation and second-order perturbation theory. The basis set used in this study is lanl2mb. The structure optimization of cation-crown ether complexes was evaluated at HF/lanl2mb level of theory and interaction energy of the corresponding complexes was calculated at MP2/lanl2mb level of theory (MP2/lanl2mb//HF/lanl2mb). Interactions of the crown ethers and the cations were discussed in term of the structure parameter of crown ether. The binding energies of the complexes show that all complex formed from transition metal cations is more stable than the complexes formed from alkali metal cations. Keywords: 12-crown-4, benzo-12-crown-4, alkali metals, transition metalshttps://jurnal.ugm.ac.id/ijc/article/view/21488 |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Yahmin Yahmin Harno Dwi Pranowo Ria Armunanto |
spellingShingle |
Yahmin Yahmin Harno Dwi Pranowo Ria Armunanto AB INITIO INVESTIGATION OF 12-CROWN-4 AND BENZO-12-CROWN-4 COMPLEXES WITH Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup>, Zn<sup>2+</sup>, Cd<sup>2+</sup>, AND Hg<sup>2+</sup> Indonesian Journal of Chemistry |
author_facet |
Yahmin Yahmin Harno Dwi Pranowo Ria Armunanto |
author_sort |
Yahmin Yahmin |
title |
AB INITIO INVESTIGATION OF 12-CROWN-4 AND BENZO-12-CROWN-4 COMPLEXES WITH Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup>, Zn<sup>2+</sup>, Cd<sup>2+</sup>, AND Hg<sup>2+</sup> |
title_short |
AB INITIO INVESTIGATION OF 12-CROWN-4 AND BENZO-12-CROWN-4 COMPLEXES WITH Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup>, Zn<sup>2+</sup>, Cd<sup>2+</sup>, AND Hg<sup>2+</sup> |
title_full |
AB INITIO INVESTIGATION OF 12-CROWN-4 AND BENZO-12-CROWN-4 COMPLEXES WITH Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup>, Zn<sup>2+</sup>, Cd<sup>2+</sup>, AND Hg<sup>2+</sup> |
title_fullStr |
AB INITIO INVESTIGATION OF 12-CROWN-4 AND BENZO-12-CROWN-4 COMPLEXES WITH Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup>, Zn<sup>2+</sup>, Cd<sup>2+</sup>, AND Hg<sup>2+</sup> |
title_full_unstemmed |
AB INITIO INVESTIGATION OF 12-CROWN-4 AND BENZO-12-CROWN-4 COMPLEXES WITH Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup>, Zn<sup>2+</sup>, Cd<sup>2+</sup>, AND Hg<sup>2+</sup> |
title_sort |
ab initio investigation of 12-crown-4 and benzo-12-crown-4 complexes with li<sup>+</sup>, na<sup>+</sup>, k<sup>+</sup>, zn<sup>2+</sup>, cd<sup>2+</sup>, and hg<sup>2+</sup> |
publisher |
Universitas Gadjah Mada |
series |
Indonesian Journal of Chemistry |
issn |
1411-9420 2460-1578 |
publishDate |
2010-06-01 |
description |
The structure and binding energies of 12-crown-4 and benzo-12-crown-4 complexes with Li+, Na+, K+, Zn2+, Cd2+, and Hg2+were investigated with ab initio calculations using Hartree-Fock approximation and second-order perturbation theory. The basis set used in this study is lanl2mb. The structure optimization of cation-crown ether complexes was evaluated at HF/lanl2mb level of theory and interaction energy of the corresponding complexes was calculated at MP2/lanl2mb level of theory (MP2/lanl2mb//HF/lanl2mb). Interactions of the crown ethers and the cations were discussed in term of the structure parameter of crown ether. The binding energies of the complexes show that all complex formed from transition metal cations is more stable than the complexes formed from alkali metal cations.
Keywords: 12-crown-4, benzo-12-crown-4, alkali metals, transition metals |
url |
https://jurnal.ugm.ac.id/ijc/article/view/21488 |
work_keys_str_mv |
AT yahminyahmin abinitioinvestigationof12crown4andbenzo12crown4complexeswithlisupsupnasupsupksupsupznsup2supcdsup2supandhgsup2sup AT harnodwipranowo abinitioinvestigationof12crown4andbenzo12crown4complexeswithlisupsupnasupsupksupsupznsup2supcdsup2supandhgsup2sup AT riaarmunanto abinitioinvestigationof12crown4andbenzo12crown4complexeswithlisupsupnasupsupksupsupznsup2supcdsup2supandhgsup2sup |
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