Bioinorganic Chemistry and Applications

Bioinorganic Chemistry and Applications / 2006 / Article

Open Access

Volume 2006 |Article ID 079327 | https://doi.org/10.1155/BCA/2006/79327

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, vol. 2006, Article ID 079327, 13 pages, 2006. https://doi.org/10.1155/BCA/2006/79327

Proposal for Sets of 77Se NMR Chemical Shifts in Planar and Perpendicular Orientations of Aryl Group and the Applications

Received18 May 2006
Revised17 Jul 2006
Accepted29 Aug 2006
Published27 Nov 2006

Abstract

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.

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Copyright © 2006 Satoko Hayashi and Waro Nakanishi. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


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