Cation-pi versus Anion-pi interactions: a complete pi-orbital analysis

Abstract

[eng] A complete orbital analysis of two isoelectronic complexes of trifluorobenzene (TFB), TFB F and TFB Na+, as models for anion-p and cation-p interactions, respectively, has been performed at the MP2/6-31++G** level of theory. There are important orbital differences between both interactions, which are discussed in detail herein.