Role of hydrogen bonding interactions within of the conformational preferences of calix[n = 4,6,8]arene: DFT and QTAIM analysis

• Published in: Journal of molecular modeling Vol. 26; no. 1; p. 12
• Main Authors: Gassoumi, Bouzid, Chaabene, Marwa, Ghalla, Houcine, Chaabane, Rafik Ben
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.01.2020; Springer Nature B.V
• Subjects: Cage molecules; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Hydrogen bonding; Hydrogen bonds; Mathematical analysis; Molecular Medicine; NMR; Nuclear magnetic resonance; Organic chemistry; Original Paper; Theoretical and Computational Chemistry; Intermolecular interactions; Molecular electrostatic potential; Cooperativity; Calix[n]arene; Hydrogen bond
• ISSN: 1610-2940; 0948-5023
• 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 13 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].