Binding affinities and spectra of complexes formed by dehydrotetrapyrido[20]annulene and small molecules |
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Authors: | Z Wang S Wu |
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Institution: | (1) Department of Chemistry, Zhejiang University, Hangzhou, 310027, P. R. China |
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Abstract: | Theoretical study on the binding affinities of dehydrotetrapyrido20] annulene to the alkene and aromatic molecules was performed
using the AM1 and DFT methods. It indicated that the host possesses the ability to bind the above molecules since the binding
energies of the complexes were negative. The complexes were stabilized via the hydrogen bonding, static effect, and π — π stacking interaction between the host and guest molecules. Based on the B3LYP/3-21G
optimized geometries, the electronic, IR, and NMR spectra were calculated using the INDO/CIS, AM1, and B3LYP/3-21G methods,
respectively. Due to the hydrogen bonding, the first absorption maxima in the electronic spectra of studied complexes were
blue-shifted, whereas the main IR frequencies for some of the complexes were red-shifted. At the same time, the chemical shifts
of carbon atoms forming the
bonds in the complexes were lower, compared to those of the host. |
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Keywords: | macrocycles annulenes molecular interaction AM1 and DFT methods |
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