School of Biomedical Engineering, Capital Medical University, Beijing, 100069, People's Republic of China.
J Mol Model. 2012 Sep;18(9):4447-52. doi: 10.1007/s00894-012-1426-z. Epub 2012 May 17.
The hydrogen-bonded complexes between 5-methylcytosine and acrylamide have been investigated using the density function theory (DFT) method. Five stable complexes have been found with no imaginary frequencies. Complex C3 is the most stable one with interaction energies of -69.01 kJ mol(-1) corrected for basis set superposition error (BSSE). The charge change in the process of these complexes formation has also been examined. The atoms in molecules (AIM) theory and natural bond orbital (NBO) method have been performed to investigate the hydrogen bonds involved in all the complexes. The electron density and its corresponding Laplacian at the bond and ring critical points have been analyzed. In C3 complex, there is the largest stabilization energy (18.17 kJ mol(-1)) between N11-H12 antibonding orbital and lone electron pair of O17. It can be seen that the hydrogen bonds play a crucial role in the stability of all the complexes between 5-methylcytosine and acrylamide. The theoretical results could provide helpful information for other researchers in further work.
已使用密度泛函理论（DFT）方法研究了 5-甲基胞嘧啶与丙烯酰胺之间的氢键复合物。发现了五个没有虚频的稳定复合物。复合物 C3 是最稳定的，其相互作用能为-69.01 kJ/mol（经基组叠加误差（BSSE）校正）。还研究了这些复合物形成过程中的电荷变化。已进行了分子中的原子（AIM）理论和自然键轨道（NBO）方法，以研究所有复合物中涉及的氢键。分析了键和环临界点处的电子密度及其相应的拉普拉斯。在 C3 复合物中，N11-H12 反键轨道和 O17 的孤电子对之间存在最大的稳定能（18.17 kJ/mol）。可以看出，氢键在 5-甲基胞嘧啶与丙烯酰胺之间的所有复合物的稳定性中起着至关重要的作用。理论结果可为其他研究人员的进一步工作提供有价值的信息。
