Laboratory of Advanced Materials and Interfaces (LIMA), Faculty of Science of Monastir, University of Monastir, Avenue of Environment, 5000, Monastir, Tunisia.
Institute of Light and Matter, UMR5306, University of Lyon, 69622 Villeurbanne Cedex, Lyon, France.
J Mol Model. 2019 Dec 13;26(1):12. doi: 10.1007/s00894-019-4255-5.
Understanding the interactions of the cage molecules with a variety of invited molecules is getting very important. But, the hydrogen bonds can also play a crucial role in the interaction phenomenon. In this work, natural population analysis (NPA), chemical shifts, and atom in molecules (AIM) analysis have been used to identify the role of hydrogen bonds in the stability of CX[n] molecules. According to our calculation, the C NMR spectra are also sensitive to the nature of hydrogen bonds. We note that the DFT calculations have reproduced with a very good agreement, the experimentally observed chemical shifts of CX[4].
理解笼状分子与各种受邀分子的相互作用变得非常重要。但是，氢键在相互作用现象中也可以发挥关键作用。在这项工作中，自然键轨道分析（NPA）、化学位移和分子内原子（AIM）分析被用来确定氢键在 CX[n]分子稳定性中的作用。根据我们的计算，C NMR 谱也对氢键的性质敏感。我们注意到，DFT 计算很好地重现了实验观察到的 CX[4]的化学位移。
