COMPUTATIONAL INVESTIGATIONON THE STRUCTUREAND NMRCHEMICAL SHIFTS OF ENDO-CONE[CS2(p-METHYLCALlX[4]ARENE)]COMPLEX
ABSTRACT The structure and NMR chemical shifts of endo-cone [CS2(p-methylcalix[4]arene))complex have been computationally investigated using 810+ force fields, semi-empirical (PM3) and ab initio (RHF/6-311G++(d,p)) calculations. The first comparison of ab initio NMR chemical shift calculations for a...
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| Format: | Article |
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[Yogyakarta] : Universitas Gadjah Mada
2008
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| _version_ | 1826033142705684480 |
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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
The structure and NMR chemical shifts of endo-cone [CS2(p-methylcalix[4]arene))complex have been
computationally investigated using 810+ force fields, semi-empirical (PM3) and ab initio (RHF/6-311G++(d,p))
calculations. The first comparison of ab initio NMR chemical shift calculations for a calix[4]arene inclusion complex
with solid-state 13CNMR chemical shifts based on the 1:1 complex of p-methylcalix[4]areneswith carbon disulfide in
endo-cone complexation mode has been reported. The results showed that ab initio (RHF/6-311G++(d,p))NMR
calculations of the host-guest [CS2(p-methylcalix[4]arene)]complex are in good agreement with experimental solidstate
NMR data. |
| first_indexed | 2024-03-13T19:05:30Z |
| format | Article |
| id | oai:generic.eprints.org:28008 |
| institution | Universiti Gadjah Mada |
| last_indexed | 2024-03-13T19:05:30Z |
| publishDate | 2008 |
| publisher | [Yogyakarta] : Universitas Gadjah Mada |
| record_format | dspace |
| spelling | oai:generic.eprints.org:280082014-06-18T00:24:48Z https://repository.ugm.ac.id/28008/ COMPUTATIONAL INVESTIGATIONON THE STRUCTUREAND NMRCHEMICAL SHIFTS OF ENDO-CONE[CS2(p-METHYLCALlX[4]ARENE)]COMPLEX Perpustakaan UGM, i-lib Jurnal i-lib UGM ABSTRACT The structure and NMR chemical shifts of endo-cone [CS2(p-methylcalix[4]arene))complex have been computationally investigated using 810+ force fields, semi-empirical (PM3) and ab initio (RHF/6-311G++(d,p)) calculations. The first comparison of ab initio NMR chemical shift calculations for a calix[4]arene inclusion complex with solid-state 13CNMR chemical shifts based on the 1:1 complex of p-methylcalix[4]areneswith carbon disulfide in endo-cone complexation mode has been reported. The results showed that ab initio (RHF/6-311G++(d,p))NMR calculations of the host-guest [CS2(p-methylcalix[4]arene)]complex are in good agreement with experimental solidstate NMR data. [Yogyakarta] : Universitas Gadjah Mada 2008 Article NonPeerReviewed Perpustakaan UGM, i-lib (2008) COMPUTATIONAL INVESTIGATIONON THE STRUCTUREAND NMRCHEMICAL SHIFTS OF ENDO-CONE[CS2(p-METHYLCALlX[4]ARENE)]COMPLEX. Jurnal i-lib UGM. http://i-lib.ugm.ac.id/jurnal/download.php?dataId=11071 |
| spellingShingle | Jurnal i-lib UGM Perpustakaan UGM, i-lib COMPUTATIONAL INVESTIGATIONON THE STRUCTUREAND NMRCHEMICAL SHIFTS OF ENDO-CONE[CS2(p-METHYLCALlX[4]ARENE)]COMPLEX |
| title | COMPUTATIONAL INVESTIGATIONON THE STRUCTUREAND NMRCHEMICAL SHIFTS OF ENDO-CONE[CS2(p-METHYLCALlX[4]ARENE)]COMPLEX |
| title_full | COMPUTATIONAL INVESTIGATIONON THE STRUCTUREAND NMRCHEMICAL SHIFTS OF ENDO-CONE[CS2(p-METHYLCALlX[4]ARENE)]COMPLEX |
| title_fullStr | COMPUTATIONAL INVESTIGATIONON THE STRUCTUREAND NMRCHEMICAL SHIFTS OF ENDO-CONE[CS2(p-METHYLCALlX[4]ARENE)]COMPLEX |
| title_full_unstemmed | COMPUTATIONAL INVESTIGATIONON THE STRUCTUREAND NMRCHEMICAL SHIFTS OF ENDO-CONE[CS2(p-METHYLCALlX[4]ARENE)]COMPLEX |
| title_short | COMPUTATIONAL INVESTIGATIONON THE STRUCTUREAND NMRCHEMICAL SHIFTS OF ENDO-CONE[CS2(p-METHYLCALlX[4]ARENE)]COMPLEX |
| title_sort | computational investigationon the structureand nmrchemical shifts of endo cone cs2 p methylcallx 4 arene complex |
| topic | Jurnal i-lib UGM |
| work_keys_str_mv | AT perpustakaanugmilib computationalinvestigationonthestructureandnmrchemicalshiftsofendoconecs2pmethylcallx4arenecomplex |