Molecular Recognition, Conformational Behavior, and Spectral Characteristics of Oxatub[4]arene Macrocycle

In the present work, we analyze molecular recognition behavior of synthetic hydroxylated oxatub[4]­arene (TA4) receptor toward the methyl viologen in different redox states. The supramolecular binding of methyl viologen guest toward TA4 macrocyclic scaffold has been studied employing the dispersion...

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Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2018-01, Vol.122 (2), p.714-723
Main Authors: Lande, Dipali N, Gejji, Shridhar P
Format: Article
Language:English
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Summary:In the present work, we analyze molecular recognition behavior of synthetic hydroxylated oxatub[4]­arene (TA4) receptor toward the methyl viologen in different redox states. The supramolecular binding of methyl viologen guest toward TA4 macrocyclic scaffold has been studied employing the dispersion corrected ωB97X-D based density functional theory. The methyl viologen in dicationic and neutral forms revealed distinct features in electronic, 1H nuclear magnetic resonance, and infrared spectra. Quantum theory of atoms in molecules in conjunction with the noncovalent interaction reduced density gradient in real space have been used as tools to characterize the underlying host–guest binding.
ISSN:1089-5639
1520-5215
DOI:10.1021/acs.jpca.7b12472