STRUCTURE - ACTIVITY RELATIONSHIPS AMONG SUBSTRATES FOR A RABBIT KIDNEY REDUCTASE . QUANTUM CHEMICAL CALCULATION OF SUBSTITUENT PARAMETERS

All-valence electron calculations have been made for a series of substituted acetophenones which are substrates for a rabbit kidney reductase. Substituent constants based on several different molecular parameters have been derived and compared with the relative substrate efficiency of the compounds in the series. Significant correlations using simple linear models for regression analysis have been obtained for properties as inclusive as the relative total energy differences between the ground-state and incipient-transition-state models of the compounds examined. © 1969, American Chemical Society. All rights reserved.