Synthesis and Theoretical Hirshfeld Analysis of a Supramolecular Heteropolyoxovanadate Architecture

Publikationstyp:
Zeitschriftenaufsatz
Metadaten:
Autoren
Autoren-URL
https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=fis-test-1&SrcAuth=WosAPI&KeyUT=WOS:000289354900005&DestLinkType=FullRecord&DestApp=WOS_CPL
DOI
10.1002/ejic.201001155
Externe Identifier
  • Clarivate Analytics Document Solution ID: 747XP
ISSN
1434-1948
Ausgabe der Veröffentlichung
11
Zeitschrift
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
Schlüsselwörter
  • Vanadium
  • Polyoxometalates
  • Supramolecular chemistry
  • Hirshfeld surface analysis
  • Self-assembly
  • Crystal engineering
Paginierung
1719 - 1724
Datum der Veröffentlichung
2011
Status
Published
Titel
Synthesis and Theoretical Hirshfeld Analysis of a Supramolecular Heteropolyoxovanadate Architecture
Sub types
  • Article

Datenquelle: Web of Science (Lite)

Andere Metadatenquellen:
Abstract
<jats:title>Abstract</jats:title><jats:p>A supramolecular heteropolyoxovanadate structure has been synthesized and characterized using single‐crystal XRD, powder XRD and a range of spectroscopic methods. The new compound, [<jats:italic>t</jats:italic>BuNH(C<jats:sub>2</jats:sub>H<jats:sub>4</jats:sub>OH)<jats:sub>2</jats:sub>]<jats:sub>4</jats:sub>[H<jats:sub>5</jats:sub>P<jats:sub>1</jats:sub>V<jats:sub>14</jats:sub>O<jats:sub>42</jats:sub>]<jats:bold>·</jats:bold>12H<jats:sub>2</jats:sub>O (<jats:bold>1</jats:bold>) was obtained using a one‐pot strategy starting from a simple inorganic vanadium oxide precursor and an amphiphilic cation in acidic aqueous solution. The cluster anion [H<jats:sub>5</jats:sub>P<jats:sub>1</jats:sub>V<jats:sub>14</jats:sub>O<jats:sub>42</jats:sub>]<jats:sup>4–</jats:sup> is based on the well‐known Keggin structure but in addition features two capping vanadyl [V=O]<jats:sup>3+</jats:sup> units. In the crystal lattice, the clusters are arranged in linear 1D chains where neighbouring clusters are directly linked by one hydrogen bond. In addition, the assembly is stabilized by lattice water molecules and organic counterions which aggregate to form hydrophobic cavities with diameters of 0.6 nm. In order to analyze the supramolecular interactions leading to the cluster formation, we have used a combination of traditional structural analysis, theoretical bond valence sum (BVS) calculations and computational Hirshfeld surface analyses which allow the rapid determination of short‐ and long‐range intermolecular contacts. The applicability of the Hirshfeld analysis tool for complex ionic compounds is evaluated and the advantages as well as the limitations of the method are discussed. The combination of these techniques allowed us to assess the dominating intermolecular interactions and showed that the crystal packing is not only controlled by electrostatic interactions, but also by distinctive sets of hydrogen bonds and hydrophobic interactions between adjacent organic counterions.</jats:p>
Autoren
DOI
10.1002/ejic.201001155
eISSN
1099-0682
ISSN
1434-1948
Ausgabe der Veröffentlichung
11
Zeitschrift
European Journal of Inorganic Chemistry
Sprache
en
Online publication date
2011
Paginierung
1719 - 1724
Datum der Veröffentlichung
2011
Status
Published
Herausgeber
Wiley
Herausgeber URL
http://dx.doi.org/10.1002/ejic.201001155
Datum der Datenerfassung
2023
Titel
Synthesis and Theoretical Hirshfeld Analysis of a Supramolecular Heteropolyoxovanadate Architecture
Ausgabe der Zeitschrift
2011

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