The calculation of chemical shifts in conjugated molecules |
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| Authors: | AT Amos HG Ff Roberts |
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| Institution: | 1. Department of Mathematics , The University of Nottingham;2. Department of Mathematics , The University of Nottingham;3. Department of Applied Mathematics , University College of North Wales , Bangor |
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| Abstract: | Within the context of pi-electron theory an expression for the proton chemical shifts in conjugated molecules is derived via a current density approach. Using London integral approximations the method is applied to benzene and naphthalene. Provided a particular form of the London Approximation is used, theoretical values in good agreement with experiment are obtained. |
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