Abstract
The use of appropriate level of theories for studying weak interactions such as stacking of aromatic molecules has been an important aspect, since the high level methods have limitations for application to large molecules. The differences in the stacking energies of various structures are found significant for identifying the most favored stacked benzene rings and the pyridine rings. The most favored structure of benzene rings obtained from various methods are similar, and also comparable with that of reported accurate CCSD(T) method. The effect of basis set in the stacking energies of MP2 calculations is small. Thus the moderately accurate methods may be feasible for studying the stacking interactions as demonstrated for benzene and pyridine molecules.
Highlights
The non bonded interactions between aromatic compounds are considered to be an important aspect in biological systems, and other relevant areas like drug discovery
The relative changes of the stacking energies (MP2) of different stacked benzene rings are shown in Figure 2, and certain stable structures are located from the local minima in the potential energy plots
The corresponding potential energy plots of HF calculations shown in Figure 3 cannot explain the stacking stabilization of two benzene rings
Summary
The non bonded interactions between aromatic compounds are considered to be an important aspect in biological systems, and other relevant areas like drug discovery. These attractive intermolecular interactions are responsible for macromolecular aggregation, where the medicinal property of a drug molecule may partly depend on its recognition for a biological system [1,2,3,4]. It is rather important to choose the most reliable method to understand the structure and non-bonded interactions of aromatic molecules. The studies on small aromatic molecules may be given particular importance for better understanding of stacking interactions among large aromatic molecules
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