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.
Highlights
Intermolecular interactions involving aromatic rings are common in many areas of chemistry and biology
The ab initio calculations for studying the π-π stacking interaction energies highly depend on the electron correlation energy of the molecules and the type of basis set used for calculation
The electron charge density is greatly affected by the -OH group of the phenol ring both in staked and unstacked models, we have investigated the variations of Mulliken charges only for the -OH group (Table 2 and Table 3)
Summary
Intermolecular interactions involving aromatic rings are common in many areas of chemistry and biology. The stacking interaction for different aromatic molecules can be estimated from the extent of the dispersion forces, very short range exchange repulsion forces and electrostatic interactions among the molecules of the system, while the extent of intermolecular electron correlation between aromatic rings is the core factor for cal-. The ab initio calculations with the inclusion of correlation effect at least at the MP2/6-31G* level of theories have been found successfully in some cases. The applications of correlated ab initio methods are limited for small molecules, and the Moller-Plesset perturbation theory (MPn) can be used for medium size molecules [6] [7]
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
