CONFORMATIONAL EQUILIBRIUM AND SPECTROSCOPIC PROPERTIES OF CALlX[4]ARENE: THEORETICAL STUDY USING AS INITIO METHOD
ABSTRACT Molecularstructures were optimizedfor the calix{4]areneby ab initio method at the Hartree-Focklevel of theory using LANL2DZ and 6-311G basis sets. Conformationalequilibrium of four calix{4]arene conformers are reported. The results are compared with experiment, force field, and semiempirica...
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| Format: | Article |
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[Yogyakarta] : Universitas Gadjah Mada
2008
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| _version_ | 1797019801020792832 |
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| author | Perpustakaan UGM, i-lib |
| author_facet | Perpustakaan UGM, i-lib |
| author_sort | Perpustakaan UGM, i-lib |
| collection | UGM |
| description | ABSTRACT
Molecularstructures were optimizedfor the calix{4]areneby ab initio method at the Hartree-Focklevel of theory
using LANL2DZ and 6-311G basis sets. Conformationalequilibrium of four calix{4]arene conformers are reported.
The results are compared with experiment, force field, and semiempirical molecular orbital calculations. General
trends in relative stabilities of calix{4]arenedecrease in following order: cone> partial-cone> 1,2-alternate> 1,3-
alternate. Themost stable conformeris the cone conformerthat is stabilized by an array of four hydrogenbondsand
this result agree with the reported experimentalobservations.All structures were analyzed using theoreticallR, UVVis,
and 'H NMR spectra attributed to the conformational equilibrium at the Hartree-Fock level of theory using
LANL2DZbasis set.
Keywords: ab initio calculation, calix{4]arene, conformations, cone. |
| first_indexed | 2024-03-05T23:11:46Z |
| format | Article |
| id | oai:generic.eprints.org:27934 |
| institution | Universiti Gadjah Mada |
| last_indexed | 2024-03-13T19:05:17Z |
| publishDate | 2008 |
| publisher | [Yogyakarta] : Universitas Gadjah Mada |
| record_format | dspace |
| spelling | oai:generic.eprints.org:279342014-06-18T00:24:48Z https://repository.ugm.ac.id/27934/ CONFORMATIONAL EQUILIBRIUM AND SPECTROSCOPIC PROPERTIES OF CALlX[4]ARENE: THEORETICAL STUDY USING AS INITIO METHOD Perpustakaan UGM, i-lib Jurnal i-lib UGM ABSTRACT Molecularstructures were optimizedfor the calix{4]areneby ab initio method at the Hartree-Focklevel of theory using LANL2DZ and 6-311G basis sets. Conformationalequilibrium of four calix{4]arene conformers are reported. The results are compared with experiment, force field, and semiempirical molecular orbital calculations. General trends in relative stabilities of calix{4]arenedecrease in following order: cone> partial-cone> 1,2-alternate> 1,3- alternate. Themost stable conformeris the cone conformerthat is stabilized by an array of four hydrogenbondsand this result agree with the reported experimentalobservations.All structures were analyzed using theoreticallR, UVVis, and 'H NMR spectra attributed to the conformational equilibrium at the Hartree-Fock level of theory using LANL2DZbasis set. Keywords: ab initio calculation, calix{4]arene, conformations, cone. [Yogyakarta] : Universitas Gadjah Mada 2008 Article NonPeerReviewed Perpustakaan UGM, i-lib (2008) CONFORMATIONAL EQUILIBRIUM AND SPECTROSCOPIC PROPERTIES OF CALlX[4]ARENE: THEORETICAL STUDY USING AS INITIO METHOD. Jurnal i-lib UGM. http://i-lib.ugm.ac.id/jurnal/download.php?dataId=10997 |
| spellingShingle | Jurnal i-lib UGM Perpustakaan UGM, i-lib CONFORMATIONAL EQUILIBRIUM AND SPECTROSCOPIC PROPERTIES OF CALlX[4]ARENE: THEORETICAL STUDY USING AS INITIO METHOD |
| title | CONFORMATIONAL EQUILIBRIUM AND SPECTROSCOPIC PROPERTIES OF CALlX[4]ARENE: THEORETICAL STUDY USING AS INITIO METHOD |
| title_full | CONFORMATIONAL EQUILIBRIUM AND SPECTROSCOPIC PROPERTIES OF CALlX[4]ARENE: THEORETICAL STUDY USING AS INITIO METHOD |
| title_fullStr | CONFORMATIONAL EQUILIBRIUM AND SPECTROSCOPIC PROPERTIES OF CALlX[4]ARENE: THEORETICAL STUDY USING AS INITIO METHOD |
| title_full_unstemmed | CONFORMATIONAL EQUILIBRIUM AND SPECTROSCOPIC PROPERTIES OF CALlX[4]ARENE: THEORETICAL STUDY USING AS INITIO METHOD |
| title_short | CONFORMATIONAL EQUILIBRIUM AND SPECTROSCOPIC PROPERTIES OF CALlX[4]ARENE: THEORETICAL STUDY USING AS INITIO METHOD |
| title_sort | conformational equilibrium and spectroscopic properties of callx 4 arene theoretical study using as initio method |
| topic | Jurnal i-lib UGM |
| work_keys_str_mv | AT perpustakaanugmilib conformationalequilibriumandspectroscopicpropertiesofcallx4arenetheoreticalstudyusingasinitiomethod |