Clarifying notes on the bonding analysis adopted by the energy decomposition analysis
F. Matthias Bickelhaupt, Célia Fonseca Guerra, Mariusz P. Mitoraj, Filip Sagan, Artur Michalak, Sudip Pan, Gernot Frenking
Abstract
and the formation of a guanine quartet as examples. The fact that a bond is always defined by the bound molecule, the fragments, and their states is universal and deeply physical, as we show here again for various examples. The results of the EDA-NOCV method are in full accordance with the physical mechanism of the chemical bond as revealed by Ruedenberg.
Topics & Concepts
ChemistryBondBond energyMoleculeSextuple bondBond orderSingle bondComputational chemistryBond lengthAlkylOrganic chemistryEconomicsFinanceAdvanced Chemical Physics StudiesCrystallography and molecular interactionsPhotochemistry and Electron Transfer Studies