The interplay between experiment and theory: computational NMR

The interplay between experiment and theory computational NMR spectroscopy of carbocations... 

Tetrahedral intermediates, derived from carboxylic acids, spectroscopic detection and the investigation of their properties, 21, 37 The interplay between experiment and theory computational NMR spectroscopy of carbocations, 42, 125... 

A. Sharma, A.G. Namdeo and K.R. Mahadik, Molecular Markers New Prospects in Plant Genome Analysis , Pharmacognosy Rev., 2008, 2, 23, [online computer file]. Avail. URL http //www.phcog.net/reviews/issue3/4.pdf H.-U. Siehl, The Interplay between Experiment and Theory Computational NMR Spectroscopy of Carbocations , Adv. Phys. Org. Chem., 2008, 42, 125. 

The generation of carbocations in strongly acidic media, and the characterization of their structure by NMR in the 1950s was a breathtaking accomplishment that led to the award of the Nobel Prize in Chemistry to George Olah. Over the past 50 years NMR spectroscopy has evolved as the most important experimental method for the direct study of structure and dynamics of carbocations in solution and in the solid state. Hans-Ullrich Siehl provides an excellent review of computational studies to model experimental NMR spectra for carbocations. This chapter provides an example of how the fruitful interplay between theory and experiment has led to a better understanding of an important class of reactive intermediates. 

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