Protophilicity index and protofelicity equalization principle: new measures of Brønsted-Lowry-Lewis acid-base interactions

J Mol Model. 2013 Sep;19(9):3961-7. doi: 10.1007/s00894-013-1881-1. Epub 2013 Jul 7.

Abstract

The simultaneous contributions of proton and electron transfer to the Brønsted-Lowry and Lewis acid-base properties of a set of p-substituted phenols are reported in this work. As a result of the analysis, a novel protophilicity index considered as the second-order energy change of a Brønsted-Lowry base as it is saturated with protons, a combined Brønsted-Lowry-Lewis acidity index (with a corresponding basicity index), and a protofelicity equalization principle (a parallel of the electronegativity equalization principle) are presented.

Publication types

  • Research Support, Non-U.S. Gov't