Department of Physics and Astronomy, University College London (UCL), Gower Street, London, WC1E 6BT, United Kingdom.
J Phys Chem B. 2009 Dec 10;113(49):16016-20. doi: 10.1021/jp9063092.
All planar homopairings of the artificial nucleobase 1H-benzoimidazole-4,7-dione are reported for the first time in this study. Using the idea of binding sites discussed in our previous work and an ab initio density functional theory method we predict 13 homopairs. The stabilization energies of the homopairs vary from -0.13 to -0.69 eV. The collected data on all the planar homopairs reported here may be useful when constructing assemblies of this artificial base on various solid substrates.
本文首次报道了人工碱基 1H-苯并咪唑-4,7-二酮的所有平面同型配对。利用我们之前工作中讨论的结合位点的思想和从头算密度泛函理论方法，我们预测了 13 种同型对。同型对的稳定能从-0.13 到-0.69 eV 不等。本文报道的所有平面同型对的实验数据，在构建各种固体衬底上该人工碱基的组装体时可能是有用的。
