Effect of External Electric Field on H‐Bonding and π‐Stacking Interactions in Guanine Aggregates

Abstract

The structure and electronic properties of guanine oligomers and π stacks of guanine quartets (G-quartets) with circulene are investigated under an external field through first-principles calculations. An electric field induces nonplanarity in the guanine aggregates and also leads to an increase in the H-bond distances. The calculations reveal that the binding energy of the circulenes with G-quartets increases on application of an electric field along the stacking direction. The HOMO-LUMO gap decreases substantially under the influence of an external field. The contribution of a simple dipole-dipole interaction to the stability of the stacked system is also analyzed. The electric field along the perpendicular axis increases the dipole moments of the guanine dimer, trimer, and quartet. Such an increase in the dipole moment facilitates stacking with circulenes. The stability of G-quartet-circulene π stacks depends on the phase of the dipole moment (in-phase or out-of-phase) induced by an external electric field. The stability of stacks of bowl-shaped circulenes with G-quartets depends on the direction of the applied field.

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“…53 Sun et al demonstrated that the b e 0 value of superatom compounds can be greatly improved by 4790 times by imposing an EEF along the direction of charge transfer. 54 Furthermore, EEF is also used to probe other properties, such as the P stacking interaction, 55 proton transfer, 56 metal-ligand bonding, chemical reactions etc. 57 On the other hand, NLO switches with a large difference in NLO properties in the presence of external stimulator triggering have attracted more and more attention in recent years, 19,20,50 because of their excellent potential applications in signal processing, data storage and optical frequency converters etc.…”

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“…The influence of an external electric field on the groundstate energy, electronic energy levels, and selectivity of reactions has been studied extensively. [63][64][65][66][67] An external field is known to effectively change the electronic structure as well as the transport properties of systems. [67][68][69] Despite its ubiquity in many of the current devices, however, most computations concerning the reorganization energy have been performed in the absence of the external field.…”

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