期刊
CHEMPHYSCHEM
卷 13, 期 18, 页码 4163-4172出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201200690
关键词
circulenes; G-quartets; hydrogen bonds; nucleic acids; stacking interactions
资金
- DST
- CSIR
- University Grants Commission (UGC)
The structure and electronic properties of guanine oligomers and pi 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 pi 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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据