Journal
SUPRAMOLECULAR CHEMISTRY
Volume 18, Issue 6, Pages 523-528Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/10610270600837181
Keywords
cucurbiturils; inclusion complexes; H-1 NMR; quantum chemistry calculations; UV-vis spectra
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To explain 1 H NMR results where two different inclusion orientation isomer complexes of cucurbit[ 8] urils ( Q[ 8], host) and protonated 3,4,7,8-tetramethyl-1,10-phenanthroline ( guest) were observed. The STO-3G and B3LYP/3-21G* calculations were performed on the inclusion complexes of cucurbit[ 8] urils ( Q[ 8], host) and protonated or free 3,4,7,8-tetramethyl-1,10-phenanthroline (guests). The results of ab initio and DFT energy calculations reveal that the anti- orientation was a preponderant alternative structure in 1: 2 complexes of Q[ 8] and the guest, and the inclusion complexes were stabilized by protonation of the guest. The pH influence was investigated which further con. rmed these calculation results by electronic absorption spectroscopy.
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