theoretical study of
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stacking interactions in substituted-coronene||cyclooctatetraene complexes: a system without direct electrostatic effects of substituents

stability of the ;-; stacking interactions in the substituted-coronene||cyclooctatetraene complexes wasstudied using the computational quantum chemistry methods (where || denotes ;–; stackinginteraction, and substituted-coronene is coronene which substituted with four similar x groups; x =oh, sh, h, f, cn, and no). there are meaningful correlations between changes of geometricalparameters and topological properties of the electron charge densities at ring critical points due toformation of complexes and ;-; stacking binding energies. in these complexes both electronwithdrawingand electron-donating substituents lead to larger binding energies compared to x = h(unsubsitituetted-coronene||cyclooctatetraene complex).this finding was interpreted on the basis ofnmr data, especially spin-spin coupling constants between c atoms of cyclooctatetraene and c atomsat central rings of substituted-coronenes. herein, relationships between the ;–; stacking bindingenergy (-e) values and, through-space c-c spin-spin coupling constants (jc-c) in the substitutedcoronene||cyclooctatetraene complexes has been investigated in the complexes without directelectrostatic effects of substituents.