17O NMR parameters of some substituted benzyl ethers components: Ab initio study
The 17O NMR chemical shielding tensors and chemical shift for a set of substituted benzyl ethers derivatives containing (methyl, ethyl, isopropyl, t-butyl, brome and lithium) have been calculated. The molecular structures were fully optimized using B3LYP/6-31G(d,p). The calculation of the 17O shield...
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| Format: | Article |
| Language: | English |
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Elsevier
2016-09-01
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| Series: | Arabian Journal of Chemistry |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S1878535211000980 |
| _version_ | 1818253777372708864 |
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| author | Mahdi Rezaei Sameti |
| author_facet | Mahdi Rezaei Sameti |
| author_sort | Mahdi Rezaei Sameti |
| collection | DOAJ |
| description | The 17O NMR chemical shielding tensors and chemical shift for a set of substituted benzyl ethers derivatives containing (methyl, ethyl, isopropyl, t-butyl, brome and lithium) have been calculated. The molecular structures were fully optimized using B3LYP/6-31G(d,p). The calculation of the 17O shielding tensors employed the GAUSSIAN 98 implementation of the gauge-including atomic orbital (GIAO) and continuous set of gauge transformations (CSGT) by using 6-31G (d,p), 6-31++G(d,p) and 6-311++G(d,p) basis set methods at density functional levels of theories (DFT). The values determined using the GIAO and CSGT were found to give a good agreement with the experimental chemical shielding. |
| first_indexed | 2024-12-12T16:45:28Z |
| format | Article |
| id | doaj.art-058a01809da842919a7a1f3b4f93076d |
| institution | Directory Open Access Journal |
| issn | 1878-5352 |
| language | English |
| last_indexed | 2024-12-12T16:45:28Z |
| publishDate | 2016-09-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Arabian Journal of Chemistry |
| spelling | doaj.art-058a01809da842919a7a1f3b4f93076d2022-12-22T00:18:29ZengElsevierArabian Journal of Chemistry1878-53522016-09-019S1S240S24410.1016/j.arabjc.2011.03.01417O NMR parameters of some substituted benzyl ethers components: Ab initio studyMahdi Rezaei SametiThe 17O NMR chemical shielding tensors and chemical shift for a set of substituted benzyl ethers derivatives containing (methyl, ethyl, isopropyl, t-butyl, brome and lithium) have been calculated. The molecular structures were fully optimized using B3LYP/6-31G(d,p). The calculation of the 17O shielding tensors employed the GAUSSIAN 98 implementation of the gauge-including atomic orbital (GIAO) and continuous set of gauge transformations (CSGT) by using 6-31G (d,p), 6-31++G(d,p) and 6-311++G(d,p) basis set methods at density functional levels of theories (DFT). The values determined using the GIAO and CSGT were found to give a good agreement with the experimental chemical shielding.http://www.sciencedirect.com/science/article/pii/S1878535211000980Ab initio17O NMRChemical shieldingSubstituted benzyl ethers |
| spellingShingle | Mahdi Rezaei Sameti 17O NMR parameters of some substituted benzyl ethers components: Ab initio study Arabian Journal of Chemistry Ab initio 17O NMR Chemical shielding Substituted benzyl ethers |
| title | 17O NMR parameters of some substituted benzyl ethers components: Ab initio study |
| title_full | 17O NMR parameters of some substituted benzyl ethers components: Ab initio study |
| title_fullStr | 17O NMR parameters of some substituted benzyl ethers components: Ab initio study |
| title_full_unstemmed | 17O NMR parameters of some substituted benzyl ethers components: Ab initio study |
| title_short | 17O NMR parameters of some substituted benzyl ethers components: Ab initio study |
| title_sort | 17o nmr parameters of some substituted benzyl ethers components ab initio study |
| topic | Ab initio 17O NMR Chemical shielding Substituted benzyl ethers |
| url | http://www.sciencedirect.com/science/article/pii/S1878535211000980 |
| work_keys_str_mv | AT mahdirezaeisameti 17onmrparametersofsomesubstitutedbenzyletherscomponentsabinitiostudy |