Correlations between Density-Based Bond Orders and Orbital-Based Bond Energies for Chemical Bonding Analysis.

ABSTRACT: Quantum chemistry-based codes and methods provide valuable computational tools to estimate reaction energetics and elucidate reaction mechanisms. Electronic structure methods allow directly studying the chemical transformations in molecular systems involving breaking and making of chemical bonds and the associated changes in the electronic structure. The link between the electronic structure and chemical bonding can be provided through the crystal orbital Hamilton population (COHP) analysis that allows quantifying the bond strength by computing Hamilton-weighted populations of localized atomic orbitals. Another important parameter reflecting the nature and strength of a chemical bond is the bond order that can be assessed by the density derived electrostatic and chemical (DDEC6) method whi

SUBMITTER: Rohling RY 

PROVIDER: S-EPMC6394209 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature