X-ray diffraction and 13C solid-state NMR studies of the solvate of tetra(C-undecyl)calix[4]resorcinarene with dimethylacetamideElectronic supplementary information (ESI) available: Positional parameters, bond lengths and angles, and atomic displacement parameters of CAV11/DMA, and crystallographic data in .cif format (CCDC reference number 170110). See http://www.rsc.org/suppdata/cp/b1/b107416b/

Kuzmicz, Rafal; Woźniak, Krzysztof; Benevelli, Francesca; Klinowski, Jacek; Kołodziejski, Wacław

doi:10.1039/b107416b

Cited by 17 publications

(9 citation statements)

References 30 publications

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“…The redshift from C4A to C4A-͑Ne͒ 1 is 9.5 cm −1 , which is close to that predicted from the ratio of the polarizabilities of Ne ͑0.39 Å 3 ͒ and Ar ͑1.62 Å 3 ͒. 7 As seen in Fig. 4͑a͒, the redshift due to the attachment of second Ne atom ͑n =2͒ is much smaller than that of the first one ͑n =1͒.…”

supporting

confidence: 82%

“…[1][2][3] In condensed phase, extensive NMR and x-ray diffraction studies have revealed details of the encapsulation structure and process. [4][5][6][7] In the gas phase, mass spectrometry combined with several ion source, such as electrospray, has been developed for the characterization of the encapsulation of charged guests. 8,9 For neutral guests, on the other hand, the encapsulation has been accompanied by the introduction of large substituents at para position.…”

mentioning

confidence: 99%

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Electronic spectra of jet-cooled calix[4]arene and its van der Waals clusters: Encapsulation of a neutral atom in a molecular bowl

Ebata¹,

Hodono²,

Ito³

et al. 2007

The Journal of Chemical Physics

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supporting

confidence: 82%

mentioning

confidence: 99%

Electronic spectra of jet-cooled calix[4]arene and its van der Waals clusters: Encapsulation of a neutral atom in a molecular bowl

Ebata¹,

Hodono²,

Ito³

et al. 2007

The Journal of Chemical Physics

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“…The calixarenes are arranged into bilayers rather than forming vesicles or more complex structures, with the bundle of alkyl groups for each calixarene closely packed with bundles of alkyl chains from other calixarenes, rather than the alkyl chains interdigitating with alkyl chains from other calixarenes orientated in the same and opposite directions. [7][8][9] We note that in the structure of C-undecylcalix [4]resorcinarene, 8 the C 11 chains interdigitate in an extended bilayer arrangement. Here the calixarene macrocycle has phenolic residues which form an intricate hydrogen bonded network with the same part of other calixarene molecules, and polar solvent molecules.…”

Section: Resultsmentioning

confidence: 86%

Supersized bilayers based on an O-alkyl substituted calix[4]arene

et al. 2006

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“…The resulting complex structures are normally studied by NMR and X-ray diffraction methods at room temperature. [8][9][10][11][12][13] However, the thermal energy at room temperature is often equal to the host-guest interaction energy, especially for the complexes with neutral guest species. This yields very broad or complicated spectra arising from the averaging over all possible conformers at a given temperature.…”

Section: Introductionmentioning

confidence: 99%

Laser Spectroscopic and Theoretical Studies of Encapsulation Complexes of Calix[4]arene

et al. 2011

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The complexes between the host calix[4]arene (C4A) and various guest molecules such as NH(3), N(2), CH(4), and C(2)H(2) have been investigated via experimental and theoretical methods. The S(1)-S(0) electronic spectra of these guest-host complexes are observed by mass-selected resonant two-photon ionization (R2PI) and laser-induced fluorescence (LIF) spectroscopy. The IR spectra of the complexes formed in molecular beams are obtained by IR-UV double resonance (IR-UV DR) and IR photodissociation (IRPD) spectroscopy. The supramolecular structures of the complexes are investigated by electronic structure methods (density functional and second order perturbation theory). The current results for the various molecular guests are put in perspective with the previously reported ones for the C4A-rare gas (Rg) (Phys. Chem. Chem. Phys. 2007, 126, 141101) and C4A-H(2)O complexes (J. Phys. Chem. A, 2010, 114, 2967). The electronic spectra of the complexes of C4A with N(2), CH(4), and C(2)H(2) exhibit red-shifts of similar magnitudes with the ones observed for the C4A-Rg complexes, whereas the complexes of C4A with H(2)O and NH(3) show much larger red-shifts. Most of the IR-UV DR spectra of the complexes, except for C4A-C(2)H(2), show a broad hydrogen-bonded OH stretching band with a peak at ~3160 cm(-1). The analysis of the experimental results, in agreement with the ones resulting from the electronic structure calculations, suggest that C4A preferentially forms endo-complexes (guests inside the host calizarene cavity) with all the guest species reported in this study. We discuss the similarities and differences of the structures, binding energies, and the nature of the interaction between the C4A host and the various guest species.

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Cited by 17 publications

References 30 publications

Electronic spectra of jet-cooled calix[4]arene and its van der Waals clusters: Encapsulation of a neutral atom in a molecular bowl

Electronic spectra of jet-cooled calix[4]arene and its van der Waals clusters: Encapsulation of a neutral atom in a molecular bowl

Supersized bilayers based on an O-alkyl substituted calix[4]arene

Laser Spectroscopic and Theoretical Studies of Encapsulation Complexes of Calix[4]arene

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