Linear response function of the Mayer bond order: an indicator to describe intrinsic chemical reactivity of molecules
Abstract
We here formulate and implement linear response function (LRF) of the Mayer bond order (MBO), which is expected to be a new indicator to describe intrinsic chemical reactivity of molecules. We calculate LRFs of the MBOs of para-substituted benzoic acids, and compare the results with the Hammett substituent constants and computational results of acid dissociation constants that were previously reported. The results are discussed from the viewpoint of the applicability of LRF of the MBO to estimate the relative reactivity of the substituted benzoic acids.
- Publication:
-
Molecular Physics
- Pub Date:
- February 2015
- DOI:
- 10.1080/00268976.2014.944955
- Bibcode:
- 2015MolPh.113..336Y
- Keywords:
-
- Mayer bond order;
- linear response function;
- Hammett substituent constant;
- chemical reactivity;
- ab initio calculation