Molecular factor analysis in atom-transfer reactions

Abstract

We present a systematic method to access molecular factors and model activation energies using partial least squares and a number of chosen descriptors. It is shown that activation energies for the set of atom-transfer reactions considered can be mostly described in terms of the reaction energy and Parr's electrophilicity index. It is also shown that the exact form in which both responses (the activation energy and several simple functional transformations) and predictors are expressed does not change the main results of the factor analysis.

Keywords:

• Activation energy
• Kinetic modelling
• Electrophilicity index
• Factor analysis

Acknowledgements

We thank FCT (Portugal) and FEDER (European Union) for financial support (project No. POCTI/QUI/47267/2002). MB acknowledges the financial support from FCT through grant BD/1332/2000.