Chemical Physics Letters, Vol.399, No.1-3, 220-225, 2004
Cation-pi vs anion-pi interactions: a complete pi-orbital analysis
A complete orbital analysis of two isoelectronic complexes of trifluorobenzene (TFB), TFB...F- and TFB...Na+, as models for anion-pi and cation-pi 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. (C) 2004 Elsevier B.V. All rights reserved.