Substituent effects in C6F6-C6H5X stacking interactions.

ABSTRACT: Parallel displaced and sandwich configurations of hexafluorobenzene-substituted benzene dimers are studied by ab initio molecular orbital methods up to the MP2(full)/aug-cc-pVDZ level of theory to reveal how substituents influence pi-pi interactions. Two minimum energy configurations are found, one with the substituent group away from the pi-face of the hexafluorobenzene ring (2a-f) and the other with the substituent group on top of the pi-face of the hexafluorobenzene (3a-f). Higher binding energies are predicted for dimers with the substituent on the pi-face (3a-f). All sandwich dimers (4a-e) are found to be saddle points on the potential energy surfaces. A parallel-displaced minimum energy configuration is also predicted for the parent complex, C6F6-C6H6, which is in contrast to predict

SUBMITTER: Gung BW 

PROVIDER: S-EPMC2527057 | biostudies-literature | 2006 Dec

REPOSITORIES: biostudies-literature