What is it about?
NMR shifts of pyridine complexes with symmetrical alkane diols are known from previous experimental work by te senior author. The idea was to see how these data could be reproduced by DFT/GIAO calculations using a discrete complex model.
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Why is it important?
The calculations support the experimental work, in that they reveal the effect of hydrogen bond cooperativity on the NMR shift of the OH group protons. The NMR shift therefore becomes a probe for cooperativity.
Perspectives
We are extending this approach to more complicated systems, notably sugars.
john lomas
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This page is a summary of: Association of symmetrical alkane diols with pyridine: DFT/GIAO calculation of1H NMR chemical shifts, Magnetic Resonance in Chemistry, May 2016, Wiley,
DOI: 10.1002/mrc.4457.
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