Abstract:
: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 13C 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].
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Gassoumi B,Chaabene M,Ghalla H,Chaabane RBdoi
10.1007/s00894-019-4255-5subject
Has Abstractpub_date
2019-12-13 00:00:00pages
12issue
1eissn
1610-2940issn
0948-5023pii
10.1007/s00894-019-4255-5journal_volume
26pub_type
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