Proposal for Sets of 77Se NMR Chemical Shifts in Planar and Perpendicular Orientations of Aryl Group and the Applications
The orientational effect of p-YC6H4 (Ar) on δ(Se) is elucidated for ArSeR, based on experimental and theoretical investigations. Sets of δ(Se) are proposed for pl and pd employing 9-(arylselanyl)anthracenes (1) and 1-(arylselanyl)anthraquinones (2), respectively, where Se–CR in ArSeR is on the Ar pl...
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| Format: | Article |
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Wiley
2006-01-01
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| Series: | Bioinorganic Chemistry and Applications |
| Online Access: | http://dx.doi.org/10.1155/BCA/2006/79327 |
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| author | Satoko Hayashi Waro Nakanishi |
| author_facet | Satoko Hayashi Waro Nakanishi |
| author_sort | Satoko Hayashi |
| collection | DOAJ |
| description | The orientational effect of p-YC6H4 (Ar) on δ(Se) is elucidated for ArSeR, based on experimental and theoretical investigations. Sets of δ(Se) are proposed for pl and pd employing 9-(arylselanyl)anthracenes (1) and 1-(arylselanyl)anthraquinones (2), respectively,
where Se–CR in ArSeR is on the Ar plane in pl and perpendicular to the plane in pd. Absolute magnetic shielding tensors of Se (σ(Se)) are calculated for ArSeR (R = H, Me, and Ph), assuming pl and pd, with the DFT-GIAO method. Observed characters are well reproduced by the total shielding tensors (σt(Se)). The paramagnetic terms (σP(Se)) are governed by σP(Se)xx+σP(Se)yy, where the direction of nP(Se) is set to the z-axis. The mechanisms of the orientational effect are established
both for pl and pd. Sets of δ(Se: 1) and δ(Se: 2) act
as the standards for pl and pd, respectively, when δ(Se) of ArSeR are analyzed based on the
orientational effect. |
| format | Article |
| id | doaj-art-2dfb98cb47984edb9dc169fcfa6cd06d |
| institution | OA Journals |
| issn | 1565-3633 1687-479X |
| language | English |
| publishDate | 2006-01-01 |
| publisher | Wiley |
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| series | Bioinorganic Chemistry and Applications |
| spelling | doaj-art-2dfb98cb47984edb9dc169fcfa6cd06d2025-08-20T02:08:09ZengWileyBioinorganic Chemistry and Applications1565-36331687-479X2006-01-01200610.1155/BCA/2006/7932779327Proposal for Sets of 77Se NMR Chemical Shifts in Planar and Perpendicular Orientations of Aryl Group and the ApplicationsSatoko Hayashi0Waro Nakanishi1Department of Material Science and Chemistry, Faculty of Systems Engineering, Wakayama University, 930 Sakaedani, Wakayama 640-8510, JapanDepartment of Material Science and Chemistry, Faculty of Systems Engineering, Wakayama University, 930 Sakaedani, Wakayama 640-8510, JapanThe orientational effect of p-YC6H4 (Ar) on δ(Se) is elucidated for ArSeR, based on experimental and theoretical investigations. Sets of δ(Se) are proposed for pl and pd employing 9-(arylselanyl)anthracenes (1) and 1-(arylselanyl)anthraquinones (2), respectively, where Se–CR in ArSeR is on the Ar plane in pl and perpendicular to the plane in pd. Absolute magnetic shielding tensors of Se (σ(Se)) are calculated for ArSeR (R = H, Me, and Ph), assuming pl and pd, with the DFT-GIAO method. Observed characters are well reproduced by the total shielding tensors (σt(Se)). The paramagnetic terms (σP(Se)) are governed by σP(Se)xx+σP(Se)yy, where the direction of nP(Se) is set to the z-axis. The mechanisms of the orientational effect are established both for pl and pd. Sets of δ(Se: 1) and δ(Se: 2) act as the standards for pl and pd, respectively, when δ(Se) of ArSeR are analyzed based on the orientational effect.http://dx.doi.org/10.1155/BCA/2006/79327 |
| spellingShingle | Satoko Hayashi Waro Nakanishi Proposal for Sets of 77Se NMR Chemical Shifts in Planar and Perpendicular Orientations of Aryl Group and the Applications Bioinorganic Chemistry and Applications |
| title | Proposal for Sets of
77Se NMR Chemical Shifts in Planar and Perpendicular Orientations of Aryl Group and the Applications |
| title_full | Proposal for Sets of
77Se NMR Chemical Shifts in Planar and Perpendicular Orientations of Aryl Group and the Applications |
| title_fullStr | Proposal for Sets of
77Se NMR Chemical Shifts in Planar and Perpendicular Orientations of Aryl Group and the Applications |
| title_full_unstemmed | Proposal for Sets of
77Se NMR Chemical Shifts in Planar and Perpendicular Orientations of Aryl Group and the Applications |
| title_short | Proposal for Sets of
77Se NMR Chemical Shifts in Planar and Perpendicular Orientations of Aryl Group and the Applications |
| title_sort | proposal for sets of 77se nmr chemical shifts in planar and perpendicular orientations of aryl group and the applications |
| url | http://dx.doi.org/10.1155/BCA/2006/79327 |
| work_keys_str_mv | AT satokohayashi proposalforsetsof77senmrchemicalshiftsinplanarandperpendicularorientationsofarylgroupandtheapplications AT waronakanishi proposalforsetsof77senmrchemicalshiftsinplanarandperpendicularorientationsofarylgroupandtheapplications |