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Study of p-(3-carboxy-1-adamantyl)-calix[4]arene with hydrogen bonds along the upper and lower rim by IR spectroscopy and DFT

Furer, V. L. ; Potapova, L. I. ; Chachkov, D. V. ; Vatsouro, I. M. ; Kovalev, V. V. ; Shokova, E. A. ; Kovalenko, V. I.

Journal of molecular modeling, 2020-07, Vol.26 (7), p.179-179, Article 179 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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Título:
Study of p-(3-carboxy-1-adamantyl)-calix[4]arene with hydrogen bonds along the upper and lower rim by IR spectroscopy and DFT
Autor: Furer, V. L. ; Potapova, L. I. ; Chachkov, D. V. ; Vatsouro, I. M. ; Kovalev, V. V. ; Shokova, E. A. ; Kovalenko, V. I.
Assuntos: Absorption spectra ; Calixarenes ; Carbon tetrachloride ; Characterization and Evaluation of Materials ; Chemistry ; Chemistry and Materials Science ; Computer Appl. in Life Sciences ; Computer Applications in Chemistry ; Dimers ; Hydrogen bonding ; Hydrogen bonds ; Hydroxyl groups ; Infrared spectroscopy ; Molecular Medicine ; Molecular structure ; Original Paper ; Spectrum analysis ; Theoretical and Computational Chemistry ; Very Low Frequencies
É parte de: Journal of molecular modeling, 2020-07, Vol.26 (7), p.179-179, Article 179
Notas: ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
Descrição: The IR spectra of p -(3-carboxy-1-adamantyl)-calix[4]arene ( AdC4A ) were studied. Using IR spectroscopy, it has been shown that in calixarene in dilute solution in CCl 4 , there was no free hydroxyl absorption band. The hydroxyl group band was characterized by a very low frequency, which indicates a strong intramolecular hydrogen bond on the lower rim of the calixarene molecules. On the upper rim of the calixarene, the carboxyl groups form cyclic dimer or tetramer complexes via intermolecular hydrogen bonds. The cone conformation persists, but there is a mutual influence of the hydrogen bonds along the top and bottom rims of the calixarene molecule. The structure with dimeric hydrogen bonds between the carboxyl groups is 16.5 KJ/mol more preferable than the structure with tetrameric cyclic hydrogen bonds for AdC4A . The reactivity depends on the type of association on the upper rim, whether these are hydrogen-bonded dimers or cyclic tetrameric association. Graphical abstract .
Editor: Berlin/Heidelberg: Springer Berlin Heidelberg
Idioma: Inglês

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Study of p-(3-carboxy-1-adamantyl)-calix[4]arene with hydrogen bonds along the upper and lower rim by IR spectroscopy and DFT

Furer, V. L. ; Potapova, L. I. ; Chachkov, D. V. ; Vatsouro, I. M. ; Kovalev, V. V. ; Shokova, E. A. ; Kovalenko, V. I.

Berlin/Heidelberg: Springer Berlin Heidelberg

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