Bond Deviation Indices and Electrostatic Potentials of Some Strained Hydrocarbons and Their Derivatives

摘要

In this chapter, we have analyzed and compared a number of strained hydrocarbons and some of their derivatives. Our analysis has been in terms of two key properties the bond deviation index gamma, which is a measure of the degree of bending (and strain) associated with a bond, and the electrostatic potential V(r), a well-established tool for interpreting and predicting molecular reactive behavior. While there are consistently negative potentials near the midpoints of the C-C bonds in strained hydrocarbons (but not necessarily their derivatives), there is no correlation between the magnitudes of these potentials and the corresponding bond deviation indices. A related significant conclusion is that the degree of bond bending is not directly related to the amount of electronic charge in the bond region. Keywords: Strained molecules; Electrostatic potentials; Bond deviation indices. (JES)