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

Hayashi, Satoko; Nakanishi, Waro

doi:https://doi.org/10.1155/BCA/2006/79327

Bioinorganic Chemistry and Applications

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Volume 2006 | Article ID 079327 | 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

Satoko Hayashi¹and Waro Nakanishi¹

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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Bioinorganic Chemistry and Applications

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

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