The force field picture of molecular shape response

摘要

The concept of molecular response that is likely related to an enormous variety of phenomena of chemistry and biochemistry, such as supramolecular catalysts, enzymes reactions, folding, the concept of recognition, sensoring, and drug design, is approached in the present work from both graph theory invoked to rationalize the bonding patterns and from the molecular force field applied to quantify this response. Regarding the need of some supplementary criteria to characterize the chemical bond, we partially focus on the existence of the central C-C bond of syn-1,6:8,13-biscarbonyl [14]annulene and report its three lower-energy conformers. Some class of triatomic molecules HXY is computationally studied to illustrate the proposed approach to molecular response. (c) 2008 Wiley Periodicals, Inc.