Abstract
The multidimensional study, combining the extensive calculations of potential energy surfaces for the parallel-displaced configurations and methods such as energy decomposition and natural bond orbital analysis, has been carried out. The resulted data give an energy, orbital and structural landscapes of this biologically essential system. The balance of the two energy sources, electrostatic and dispersion, is clearly visible. The obtained results, taken as a whole, provide an insight into the hierarchy of intermolecular interactions in the purine system, together with their sources.
Highlights
Noncovalent interactions (NCI hereafter) involving aromatic rings are pivotal in many areas of science
The mean deviation from CCSD(T)/CBS results was equal to 0.31 kcal/mol
M06-2X predicts well the geometry associated with the minimum energy, but it gives non-binding interaction energies for dimers for which CCSD(T)/CBS gives binding interaction energies
Summary
Noncovalent interactions (NCI hereafter) involving aromatic rings are pivotal in many areas of science. They are engaged in a vast array of supramolecular architectures playing a critical role in many chemistry-related fields such as the structures of biomolecules, molecular recognition, the reactivity of molecules, nanoengineering and in crystal engineering concerning systems being a collection of a discrete number of chemical units [1,2,3,4,5,6,7,8,9,10]. All the above strongly refers to N–heterocyclic compounds Such systems, because of the presence of a nitrogen atom in their ring frameworks, are more abundant with π-electrons.
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