Unraveling the electronic and vibrational contributions to deuterium isotope effects on 13C chemical shifts using ab initio model calculations. Analysis of the observed …

J Abildgaard, S Bolvig, PE Hansen

Index: Dziembowska, Teresa; Rozwadowski, Zbigniew; Hansen, Poul Erik Journal of Molecular Structure, 1997 , vol. 436-437, p. 189 - 199

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Citation Number: 88

Abstract

Deuterium isotope effects on chemical shifts, n ΔC (OD), have been measured in a series of o-hydroxy acyl aromatics of the type 2-hydroxyacetophenone (1) and 1, 3, 5-triacetyl-2, 4, 6- trihydroxybenzene (3). 2ΔC (OD) increase as the number of neighboring hydrogen-bonded