Binding affinities and spectra of complexes formed by dehydrotetrapyrido[20]annulene and small molecules
-
Z. Wang
and
S. Wu
Abstract
Theoretical study on the binding affinities of dehydrotetrapyrido[20] 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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© 2007 Institute of Chemistry, Slovak Academy of Sciences
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Articles in the same Issue
- Step by step towards understanding gold glyconanoparticles as elements of the nanoworld
- Structure—activity relationships for in vitro oxime reactivation of chlorpyrifos-inhibited acetylcholinesterase
- Separation and characterization of products from thermal cracking of individual and mixed polyalkenes
- Mobility of important toxic analytes in urban dust and simulated air filters determined by sequential extraction and GFAAS/ICP-OES methods
- Effect of addition of ameliorative materials on the distribution of As, Cd, Pb, and Zn in extractable soil fractions
- Effect of gamma irradiation on trichromatic values of spices
- Homo- and heteronuclear complexes of a new, vicinal dioxime ligand
- Synthesis of new triphenodithiazine- and indolocarbazolediones of biological interest
- Dielectric relaxation of butyl acrylate—alcohol mixtures using time domain reflectometry
- Ab initio study of small coinage metal telluride clusters AunTem (n, m = 1, 2)
- Binding affinities and spectra of complexes formed by dehydrotetrapyrido[20]annulene and small molecules
- Comparison of spectrophotometric and HPLC methods for determination of lipid peroxidation products in rat brain tissues
- Enantioselective extraction of mandelic acid enantiomers by L-dipentyl tartrate and β-cyclodextrin as binary chiral selectors
- Mechanism of thermal decomposition of cobalt acetate tetrahydrate
- Three-component, one-pot synthesis of 3,4-dihydropyrimidin-2-(1H)-ones catalyzed by bromodimethylsulfonium bromide
