Guest molecules confined in amphipathic crystals as revealed by X-ray diffraction and MAS NMR

Angiolina Comotti, Silvia Bracco, Piero Sozzani, Samuel M. Hawxwell, Chunhua Hu, Michael Ward

Research output: Contribution to journalArticle

Abstract

Multinuclear 1H- 13C heterocorrelated (HETCOR) NMR spectroscopy combined with X-ray diffraction revealed the unusual dual properties of identical guest molecules confined in two crystallographically distinct host cavities within single crystals based on hexagonal frameworks comprising guanidinium ions and organomonosulfonates. The environments of the two cavities differ substantially, as one is lined by the highly polar quasihexagonal guanidinium-sulfonate network, while the other is defined by walls consisting of nonpolar aromatic groups. The effect of these different environments on the NMR properties of the guest molecules is evident from chemical shift data and two-dimensional HETCOR spectra. The large magnetic susceptibility effect due to ring currents of the aromatic hosts enables determination of the host-guest distances and suggests intermolecular CH ··· π interactions. The 13C relaxation times reveal the molecular dynamics of the guests in two nanoscale environments that differ with respect to shape and dimensionality.

Original languageEnglish (US)
Pages (from-to)2999-3002
Number of pages4
JournalCrystal Growth and Design
Volume9
Issue number7
DOIs
StatePublished - Jul 1 2009

Fingerprint

Guanidine
Nuclear magnetic resonance
X ray diffraction
nuclear magnetic resonance
Crystals
Molecules
Chemical shift
Magnetic susceptibility
diffraction
Relaxation time
Nuclear magnetic resonance spectroscopy
crystals
Molecular dynamics
molecules
cavities
x rays
ring currents
Single crystals
Ions
sulfonates

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Guest molecules confined in amphipathic crystals as revealed by X-ray diffraction and MAS NMR. / Comotti, Angiolina; Bracco, Silvia; Sozzani, Piero; Hawxwell, Samuel M.; Hu, Chunhua; Ward, Michael.

In: Crystal Growth and Design, Vol. 9, No. 7, 01.07.2009, p. 2999-3002.

Research output: Contribution to journalArticle

Comotti, Angiolina ; Bracco, Silvia ; Sozzani, Piero ; Hawxwell, Samuel M. ; Hu, Chunhua ; Ward, Michael. / Guest molecules confined in amphipathic crystals as revealed by X-ray diffraction and MAS NMR. In: Crystal Growth and Design. 2009 ; Vol. 9, No. 7. pp. 2999-3002.
@article{7b8146a07bf74f79a1b603b963653d58,
title = "Guest molecules confined in amphipathic crystals as revealed by X-ray diffraction and MAS NMR",
abstract = "Multinuclear 1H- 13C heterocorrelated (HETCOR) NMR spectroscopy combined with X-ray diffraction revealed the unusual dual properties of identical guest molecules confined in two crystallographically distinct host cavities within single crystals based on hexagonal frameworks comprising guanidinium ions and organomonosulfonates. The environments of the two cavities differ substantially, as one is lined by the highly polar quasihexagonal guanidinium-sulfonate network, while the other is defined by walls consisting of nonpolar aromatic groups. The effect of these different environments on the NMR properties of the guest molecules is evident from chemical shift data and two-dimensional HETCOR spectra. The large magnetic susceptibility effect due to ring currents of the aromatic hosts enables determination of the host-guest distances and suggests intermolecular CH ··· π interactions. The 13C relaxation times reveal the molecular dynamics of the guests in two nanoscale environments that differ with respect to shape and dimensionality.",
author = "Angiolina Comotti and Silvia Bracco and Piero Sozzani and Hawxwell, {Samuel M.} and Chunhua Hu and Michael Ward",
year = "2009",
month = "7",
day = "1",
doi = "10.1021/cg900282k",
language = "English (US)",
volume = "9",
pages = "2999--3002",
journal = "Crystal Growth and Design",
issn = "1528-7483",
publisher = "American Chemical Society",
number = "7",

}

TY - JOUR

T1 - Guest molecules confined in amphipathic crystals as revealed by X-ray diffraction and MAS NMR

AU - Comotti, Angiolina

AU - Bracco, Silvia

AU - Sozzani, Piero

AU - Hawxwell, Samuel M.

AU - Hu, Chunhua

AU - Ward, Michael

PY - 2009/7/1

Y1 - 2009/7/1

N2 - Multinuclear 1H- 13C heterocorrelated (HETCOR) NMR spectroscopy combined with X-ray diffraction revealed the unusual dual properties of identical guest molecules confined in two crystallographically distinct host cavities within single crystals based on hexagonal frameworks comprising guanidinium ions and organomonosulfonates. The environments of the two cavities differ substantially, as one is lined by the highly polar quasihexagonal guanidinium-sulfonate network, while the other is defined by walls consisting of nonpolar aromatic groups. The effect of these different environments on the NMR properties of the guest molecules is evident from chemical shift data and two-dimensional HETCOR spectra. The large magnetic susceptibility effect due to ring currents of the aromatic hosts enables determination of the host-guest distances and suggests intermolecular CH ··· π interactions. The 13C relaxation times reveal the molecular dynamics of the guests in two nanoscale environments that differ with respect to shape and dimensionality.

AB - Multinuclear 1H- 13C heterocorrelated (HETCOR) NMR spectroscopy combined with X-ray diffraction revealed the unusual dual properties of identical guest molecules confined in two crystallographically distinct host cavities within single crystals based on hexagonal frameworks comprising guanidinium ions and organomonosulfonates. The environments of the two cavities differ substantially, as one is lined by the highly polar quasihexagonal guanidinium-sulfonate network, while the other is defined by walls consisting of nonpolar aromatic groups. The effect of these different environments on the NMR properties of the guest molecules is evident from chemical shift data and two-dimensional HETCOR spectra. The large magnetic susceptibility effect due to ring currents of the aromatic hosts enables determination of the host-guest distances and suggests intermolecular CH ··· π interactions. The 13C relaxation times reveal the molecular dynamics of the guests in two nanoscale environments that differ with respect to shape and dimensionality.

UR - http://www.scopus.com/inward/record.url?scp=67650074640&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=67650074640&partnerID=8YFLogxK

U2 - 10.1021/cg900282k

DO - 10.1021/cg900282k

M3 - Article

AN - SCOPUS:67650074640

VL - 9

SP - 2999

EP - 3002

JO - Crystal Growth and Design

JF - Crystal Growth and Design

SN - 1528-7483

IS - 7

ER -