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- W2756750857 abstract "Abstract A new resorcinol‐based tetraazidocavitand ( 2 ) has been prepared via substitution reaction started from the corresponding tetrabromocavitand ( 1 ). This tetraazidocavitand was used as a starting material for azide‐alkyne cycloaddition with different alkynes and this way four novel deepened cavitands have been synthesized under mild conditions. Molecular dynamics, semiempirical PM6 and DFT PBEPBE/6‐31G(d,p) studies have been carried out for these new triazole ring containing structures to reveal the exact geometry in solution, furthermore theoretical NMR chemical shift calculations were completed at B3LYP−D3/6‐31G(d,p) GIAO level in order to compare with the experimental NMR data. QTAIM analysis at B3LYP−D3/def2‐TZVP level was performed and NCI isosurfaces were generated to reveal the potential intramolecular weak interactions between the cavitand branches." @default.
- W2756750857 created "2017-10-06" @default.
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- W2756750857 date "2017-09-21" @default.
- W2756750857 modified "2023-10-18" @default.
- W2756750857 title "The Role of Weak Interactions in Supramolecular Compounds: A Synthetic and Theoretical Study of Novel Elongated Cavitands" @default.
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- W2756750857 doi "https://doi.org/10.1002/slct.201701762" @default.
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