화학공학소재연구정보센터
Chemical Physics Letters, Vol.572, 1-12, 2013
Discovering predictive rules of chemistry from property landscapes
Predicting the chemical and physical properties of molecules often relies on systematic rules relating the properties to molecular characteristics. This Letter introduces a novel method to reveal predictive chemical rules based on analysis of the chemical property landscape, which specifies the functional relationship between a measured property and an appropriate set of molecular variables. As an illustration, we consider landscapes relating the O-17 NMR chemical shift, C-13 NMR chemical shift, and IR vibrational frequency to the moieties attached to a carbonyl group. Implications of this 'Chemscape' formulation for general molecular property prediction are discussed. (C) 2013 Elsevier B.V. All rights reserved.