AS INITIOINVESTIGATIONOF 12-CROWN-4 AND SENZO-12-CROWN-4 COMPLEXES WITH U+, Na+, K+,Zn2+,Cd2+,AND Hg2+
| Main Author: | Perpustakaan UGM, i-lib |
|---|---|
| Format: | Article NonPeerReviewed |
| Terbitan: |
[Yogyakarta] : Universitas Gadjah Mada
, 2009
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| Subjects: | |
| Online Access: |
https://repository.ugm.ac.id/28065/ http://i-lib.ugm.ac.id/jurnal/download.php?dataId=11128 |
Daftar Isi:
- ABSTRACT The structure and binding energies of 12-cr0wn-4 and benzo-12-cr0wn-4 complexes with Lt, Na+, K, Zn2+, ccf+, and Hrr were investigated with ab initio ca1culalions 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 HFAanl2mb level of theory and interaction energy of the corresponding complexes was calculated at MP2Aanl2mb level of theory P2AanI2mbl/HFAanI2mb). 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