THEORETICAL STUDY ON 15-CROWN-5 COMPLEX WITH SOME METAL CATIONS
The capability of 15-crown-5 ethers to form complexes with some metal cations (Li+, Na+, K+, Zn2+, Cd2+ and Hg2+) was investigated by an ab initio quantum mechanical method. The calculations were performed at the RHF/lanl2mb level of theory. The interaction energies were used to evaluate the metal b...
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| Format: | Article |
| Language: | English |
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Department of Chemistry, Universitas Gadjah Mada
2012-06-01
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| Series: | Indonesian Journal of Chemistry |
| Subjects: | |
| Online Access: | https://jurnal.ugm.ac.id/ijc/article/view/21353 |
| _version_ | 1818399588744167424 |
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| author | Yahmin Yahmin Harno Dwi Pranowo Ria Armunanto |
| author_facet | Yahmin Yahmin Harno Dwi Pranowo Ria Armunanto |
| author_sort | Yahmin Yahmin |
| collection | DOAJ |
| description | The capability of 15-crown-5 ethers to form complexes with some metal cations (Li+, Na+, K+, Zn2+, Cd2+ and Hg2+) was investigated by an ab initio quantum mechanical method. The calculations were performed at the RHF/lanl2mb level of theory. The interaction energies were used to evaluate the metal binding capability of the crown ether. The effect of nature of the metal on the binding properties was also studied. The results of the calculations showed that the interaction energy of the complexes increased in proportion with the ratio of ion charge, electronegativity and ionization potential to the cation diameter. In addition, based on the extraction distribution coefficient in the gas phase, it is found that the 15-crown-5 could not extract metal cations investigated. |
| first_indexed | 2024-12-14T07:23:04Z |
| format | Article |
| id | doaj.art-56fbcfbb69094fa9bad1c547fdb9c7f9 |
| institution | Directory Open Access Journal |
| issn | 1411-9420 2460-1578 |
| language | English |
| last_indexed | 2024-12-14T07:23:04Z |
| publishDate | 2012-06-01 |
| publisher | Department of Chemistry, Universitas Gadjah Mada |
| record_format | Article |
| series | Indonesian Journal of Chemistry |
| spelling | doaj.art-56fbcfbb69094fa9bad1c547fdb9c7f92022-12-21T23:11:34ZengDepartment of Chemistry, Universitas Gadjah MadaIndonesian Journal of Chemistry1411-94202460-15782012-06-0112213514010.22146/ijc.2135314451THEORETICAL STUDY ON 15-CROWN-5 COMPLEX WITH SOME METAL CATIONSYahmin Yahmin0Harno Dwi Pranowo1Ria Armunanto2Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri MalangDepartment 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 capability of 15-crown-5 ethers to form complexes with some metal cations (Li+, Na+, K+, Zn2+, Cd2+ and Hg2+) was investigated by an ab initio quantum mechanical method. The calculations were performed at the RHF/lanl2mb level of theory. The interaction energies were used to evaluate the metal binding capability of the crown ether. The effect of nature of the metal on the binding properties was also studied. The results of the calculations showed that the interaction energy of the complexes increased in proportion with the ratio of ion charge, electronegativity and ionization potential to the cation diameter. In addition, based on the extraction distribution coefficient in the gas phase, it is found that the 15-crown-5 could not extract metal cations investigated.https://jurnal.ugm.ac.id/ijc/article/view/21353extraction15-crown-5ab initioHartree-Fock |
| spellingShingle | Yahmin Yahmin Harno Dwi Pranowo Ria Armunanto THEORETICAL STUDY ON 15-CROWN-5 COMPLEX WITH SOME METAL CATIONS Indonesian Journal of Chemistry extraction 15-crown-5 ab initio Hartree-Fock |
| title | THEORETICAL STUDY ON 15-CROWN-5 COMPLEX WITH SOME METAL CATIONS |
| title_full | THEORETICAL STUDY ON 15-CROWN-5 COMPLEX WITH SOME METAL CATIONS |
| title_fullStr | THEORETICAL STUDY ON 15-CROWN-5 COMPLEX WITH SOME METAL CATIONS |
| title_full_unstemmed | THEORETICAL STUDY ON 15-CROWN-5 COMPLEX WITH SOME METAL CATIONS |
| title_short | THEORETICAL STUDY ON 15-CROWN-5 COMPLEX WITH SOME METAL CATIONS |
| title_sort | theoretical study on 15 crown 5 complex with some metal cations |
| topic | extraction 15-crown-5 ab initio Hartree-Fock |
| url | https://jurnal.ugm.ac.id/ijc/article/view/21353 |
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