Search

We have analyzed the non-covalent interactions observed in the Z-DNA structure by examining structures retrieved from the nucleic database (NDB) and by using high level ab initio calculations (RI-MP2/aug-cc-pVTZ). We have found interesting cooperativity effects between the non-covalent interactions involved, which are important in giving stability to the Z-DNA.

The T-shaped aromatic non-covalent interaction involving pyridine and benzene rings is studied by means of RI-MP2/aug-cc-pVTZ ab initio calculations. They indicate that the participation of the nitrogen atom of pyridine in a variety of interactions or bonding (coordinated to a metal, hydrogen bonding, N-oxide derivative or protonation) affects the edge-to-face aromatic interaction with benzene. This long distance effect has been studied using the ‘atoms-in-molecules’ theory and the Molecular Interaction Potential with polarization (MIPp) partition scheme. Experimental evidence for such interactions has been obtained from the Cambridge Structural Database.

The interplay between two important noncovalent interactions involving aromatic rings is studied by means of high level ab initio calculations. They demonstrate that synergistic effects are present in complexes where anion-π and hydrogen bonding interactions coexist. These synergistic effects have been studied using the “atoms-in-molecules” theory and the Molecular Interaction Potential with polarization partition scheme. The present study examines how these two interactions mutually influence each other. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009

Several complexes of trifluoro-s-triazine (TFZ) with [BH4]−, [BF4]− and [PF6]− anions have been optimized at the MP2/6-31++G∗∗ level of theory. The geometrical features of the complexes have been compared with experimental data retrieved from the Cambridge Structural Database. The complexes are energetically favorable and the interaction has been characterized by means of the Bader’s theory of ‘atoms-in-molecules’.