81027-63-6Relevant academic research and scientific papers
Primary Kinetic Isotope Effects in Hydride Transfer: Experimental Studies of Intramolecular Hydride Migration and ab initio Molecular Orbital Calculations of Model Systems.
Hillier, Ian H.,Smith, Stephen,Mason, Stephen C.,Whittleton, Stephen N.,Watt, C. Ian F.,Willis, Julie
, p. 1345 - 1352 (1988)
Measurements of the primary kinetic hydrogen isotope effects for the intramolecular migration of hydride accompanying the rearrangements of (i) hydroxy-ketones involving 1,4-migration of hydride between ketonic carbonyl groups and (ii) phenylglyoxal hydrates to their corresponding mandelic acids are described.The results are discussed using ab initio MO calculations od model systems, with a variety of basis sets.The value of such model calculations is demonstrated.
