|
Abstract: (Chemical Abstract 2001, 134: 61817)
|
|
Accurate B3LYP and MP2 theoretical calculations, with the 6-311+G(3df,2p) basis set,
have been performed on different complexes, between hydrogen peroxide (HP)
and NO+ (1), CN- (2-4),
HCN (5-8), HNC (9-12) and CO (13 and 14).
According to the binding energy obtained, the charged complexes (1-14) have large
binding-energy values, yielding only cyclic stationary points.
However, the neutral complexes (5-14) showed medium to small binding-energy values
with linear and cyclic arrangements, the cyclic structures being transition states
and the linear complexes minima, on their corresponding PESs.
The atoms-in-molecules theory (AIM) was used to characterize the intermolecular
interactions, ranging from electrostatic interactions for the HP···NO+ complex (1)
to different types of hydrogen bonding for 2 to 14. For all the structures,
the binding energy was corrected for the BSSE by the counterpoise (CP) method.
Moreover, calculations were performed also on the BSSE-corrected PESs.
|
|
|
|
|
