The effect of metal alkali cations (Li+, Na+, K+) on the properties of
hydrogen bonds in AantiGanti and
AsynGanti mispairs
Abstract
The effect of interactions of Li+, Na+ and K+ cations with two
configuration of the A–G mispairs, AantiGanti and AsynGanti, on the
geometries and hydrogen bond energies have been studied at the
MP2/6-311++G(d,p) level of theory. For each ion type, the most stable
complex in AantiGanti and AsynGanti configurations are related to
binding cation to N3 atom of guanine and N1 atom of adenine,
respectively. The AantiGanti configuration is higher in the absolute
values of binding energy than the AsynGanti configuration, indicating
that AantiGanti configuration is more stable than AsynGanti ones. The
results indicate that the strength of hydrogen bonds depends on the type
and position of cations in considered systems. The values of hydrogen
bonding energies estimated by the EML formula in AantiGanti mismatch are
higher than AsynGanti case. The influences of cations binding in
hydrogen bond strength are confirmed by the results of natural bond
orbital (NBO) and atoms in molecules (AIM) analyses