화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.113, No.21, 6192-6196, 2009
Preference for Na+-pi Binding over Na+-Dipole Binding in Na+-Arene Interactions
The cation binding of dipolar aromatics was investigated employing computational techniques. In most cases, cation binding, at the pi region of the aromatic (the cation-pi interaction), which can be thought of as a cation-quadrupole interaction, is preferred over cation binding at the negative end of the dipole moment. Surprisingly, in some cases, the cation-dipole complex is not even a minimum on the potential energy surface.