TITLE:
Theoretical Investigations on the π-π Stacking Interactions in Phenol-Water Complexes
AUTHORS:
Shruti Sharma, Mrinal J Bezbaruah, Ibrahim Ali, Mahasweta Choudhury, Bipul Bezbaruah
KEYWORDS:
Phenol, π-π Stacking, MP2, Ab initio, etc.
JOURNAL NAME:
Computational Chemistry,
Vol.6 No.2,
April
30,
2018
ABSTRACT:
Non covalent interactions are quite common in all kinds of π-systems, such as
π-π interactions, long range/short range van der waal force of interactions,
ion-π interactions etc. Ab initio calculations are well established and account
well for the experimental long range interaction energies for small clusters of
aromatic molecules and most of the calculations were carried out using the
MPn methods. If a reasonably large basis set is used to calculate the stacking
interaction energies for a cluster (dimer, trimer etc.) of aromatic molecules
then the electron-electron correlation energy may be properly calculated.
Moreover, ab initio calculations for aromatic π-systems show that the calculated
stacking interaction energies highly depend on the basis set used and the
electron correlation energy. In this investigation, the electron correlation of
the stacked hydrated phenol systems has been accounted at MP2 level of calculations.
We have calculated the π-π stacking interaction energies of the hydrated
phenolic systems with different conformations.