Nonlinear optical study of the five IPR isomers of C78 generated by capping C72 through C6

Abstract

An excellent connection exists between pyramidalized angles (〈Θp〉) and the static third-order polarizability (γ) for the five C78 isolated pentagon rule (IPR) isomers. On the other hand, the C72 isomers generated on the way to constructing C78 through the circumscribe algorithm are found to have a poor correlation between γ and 〈Θp〉. However, the change in the γ values from C72 to C78 could well be correlated with a more involved local parameter like the capped angles. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 77: 574–579, 2000