Characterisation of different polymorphs of tris(8-hydroxyquinolinato)aluminium(III) using solid-state NMR and DFT calculations View Full Text


Ontology type: schema:ScholarlyArticle      Open Access: True


Article Info

DATE

2009-11-09

AUTHORS

Mithun Goswami, Pabitra K Nayak, N Periasamy, PK Madhu

ABSTRACT

BackgroundOrganic light emitting devices (OLED) are becoming important and characterisation of them, in terms of structure, charge distribution, and intermolecular interactions, is important. Tris(8-hydroxyquinolinato)-aluminium(III), known as Alq3, an organomettalic complex has become a reference material of great importance in OLED. It is important to elucidate the structural details of Alq3 in its various isomeric and solvated forms. Solid-state nuclear magnetic resonance (NMR) is a useful tool for this which can also complement the information obtained with X-ray diffraction studies.ResultsWe report here 27Al one-dimensional (1D) and two-dimensional (2D) multiple-quantum magic-angle spinning (MQMAS) NMR studies of the meridional (α-phase) and the facial (δ-phase) isomeric forms of Alq3. Quadrupolar parameters are estimated from the 1D spectra under MAS and anisotropic slices of the 2D spectra and also calculated using DFT (density functional theory) quantum-chemical calculations. We have also studied solvated phase of Alq3 containing ethanol in its lattice. We show that both the XRD patterns and the quadrupolar parameters of the solvated phase are different from both the α-phase and the δ-phase, although the fluorescence emission shows no substantial difference between the α-phase and the solvated phase. Moreover, we have shown that after the removal of ethanol from the matrix the solvated Alq3 has similar XRD patterns and quadrupolar parameters to that of the α-phase.ConclusionThe 2D MQMAS experiments have shown that all the different modifications of Alq3 have 27Al in single unique crystallographic site. The quadrupolar parameters predicted using the DFT calculation under the isodensity polarisable continuum model resemble closely the experimentally obtained values. The solvated phase of Alq3 containing ethanol has structural difference from the α-phase of Alq3 (containing meridional isomer) from the solid-state NMR studies. Solid-state NMR can hence be used as an effective complementary tool to XRD for characterisation and structural elucidation. More... »

PAGES

15

References to SciGraph publications

Identifiers

URI

http://scigraph.springernature.com/pub.10.1186/1752-153x-3-15

DOI

http://dx.doi.org/10.1186/1752-153x-3-15

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1052786591

PUBMED

https://www.ncbi.nlm.nih.gov/pubmed/19900275


Indexing Status Check whether this publication has been indexed by Scopus and Web Of Science using the SN Indexing Status Tool
Incoming Citations Browse incoming citations for this publication using opencitations.net

JSON-LD is the canonical representation for SciGraph data.

TIP: You can open this SciGraph record using an external JSON-LD service: JSON-LD Playground Google SDTT

[
  {
    "@context": "https://springernature.github.io/scigraph/jsonld/sgcontext.json", 
    "about": [
      {
        "id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/03", 
        "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
        "name": "Chemical Sciences", 
        "type": "DefinedTerm"
      }, 
      {
        "id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/0306", 
        "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
        "name": "Physical Chemistry (incl. Structural)", 
        "type": "DefinedTerm"
      }
    ], 
    "author": [
      {
        "affiliation": {
          "alternateName": "Department of Chemical Sciences, Tata Institute of Fundamental Research, Homi Bhabha Road, 400 005, Colaba, Mumbai, India", 
          "id": "http://www.grid.ac/institutes/grid.22401.35", 
          "name": [
            "Department of Chemical Sciences, Tata Institute of Fundamental Research, Homi Bhabha Road, 400 005, Colaba, Mumbai, India"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Goswami", 
        "givenName": "Mithun", 
        "id": "sg:person.01370425547.82", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01370425547.82"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "Department of Chemical Sciences, Tata Institute of Fundamental Research, Homi Bhabha Road, 400 005, Colaba, Mumbai, India", 
          "id": "http://www.grid.ac/institutes/grid.22401.35", 
          "name": [
            "Department of Chemical Sciences, Tata Institute of Fundamental Research, Homi Bhabha Road, 400 005, Colaba, Mumbai, India"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Nayak", 
        "givenName": "Pabitra K", 
        "id": "sg:person.0733342436.07", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0733342436.07"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "Department of Chemical Sciences, Tata Institute of Fundamental Research, Homi Bhabha Road, 400 005, Colaba, Mumbai, India", 
          "id": "http://www.grid.ac/institutes/grid.22401.35", 
          "name": [
            "Department of Chemical Sciences, Tata Institute of Fundamental Research, Homi Bhabha Road, 400 005, Colaba, Mumbai, India"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Periasamy", 
        "givenName": "N", 
        "id": "sg:person.010043522563.87", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.010043522563.87"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "Department of Chemical Sciences, Tata Institute of Fundamental Research, Homi Bhabha Road, 400 005, Colaba, Mumbai, India", 
          "id": "http://www.grid.ac/institutes/grid.22401.35", 
          "name": [
            "Department of Chemical Sciences, Tata Institute of Fundamental Research, Homi Bhabha Road, 400 005, Colaba, Mumbai, India"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Madhu", 
        "givenName": "PK", 
        "id": "sg:person.01106722771.08", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01106722771.08"
        ], 
        "type": "Person"
      }
    ], 
    "citation": [
      {
        "id": "sg:pub.10.1007/s00706-002-0502-y", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1048761759", 
          "https://doi.org/10.1007/s00706-002-0502-y"
        ], 
        "type": "CreativeWork"
      }
    ], 
    "datePublished": "2009-11-09", 
    "datePublishedReg": "2009-11-09", 
    "description": "BackgroundOrganic light emitting devices (OLED) are becoming important and characterisation of them, in terms of structure, charge distribution, and intermolecular interactions, is important. Tris(8-hydroxyquinolinato)-aluminium(III), known as Alq3, an organomettalic complex has become a reference material of great importance in OLED. It is important to elucidate the structural details of Alq3 in its various isomeric and solvated forms. Solid-state nuclear magnetic resonance (NMR) is a useful tool for this which can also complement the information obtained with X-ray diffraction studies.ResultsWe report here 27Al one-dimensional (1D) and two-dimensional (2D) multiple-quantum magic-angle spinning (MQMAS) NMR studies of the meridional (\u03b1-phase) and the facial (\u03b4-phase) isomeric forms of Alq3. Quadrupolar parameters are estimated from the 1D spectra under MAS and anisotropic slices of the 2D spectra and also calculated using DFT (density functional theory) quantum-chemical calculations. We have also studied solvated phase of Alq3 containing ethanol in its lattice. We show that both the XRD patterns and the quadrupolar parameters of the solvated phase are different from both the \u03b1-phase and the \u03b4-phase, although the fluorescence emission shows no substantial difference between the \u03b1-phase and the solvated phase. Moreover, we have shown that after the removal of ethanol from the matrix the solvated Alq3 has similar XRD patterns and quadrupolar parameters to that of the \u03b1-phase.ConclusionThe 2D MQMAS experiments have shown that all the different modifications of Alq3 have 27Al in single unique crystallographic site. The quadrupolar parameters predicted using the DFT calculation under the isodensity polarisable continuum model resemble closely the experimentally obtained values. The solvated phase of Alq3 containing ethanol has structural difference from the \u03b1-phase of Alq3 (containing meridional isomer) from the solid-state NMR studies. Solid-state NMR can hence be used as an effective complementary tool to XRD for characterisation and structural elucidation.", 
    "genre": "article", 
    "id": "sg:pub.10.1186/1752-153x-3-15", 
    "isAccessibleForFree": true, 
    "isPartOf": [
      {
        "id": "sg:journal.1039133", 
        "issn": [
          "1864-6158", 
          "2661-801X"
        ], 
        "name": "BMC Chemistry", 
        "publisher": "Springer Nature", 
        "type": "Periodical"
      }, 
      {
        "issueNumber": "1", 
        "type": "PublicationIssue"
      }, 
      {
        "type": "PublicationVolume", 
        "volumeNumber": "3"
      }
    ], 
    "keywords": [
      "solid-state nuclear magnetic resonance", 
      "nuclear magnetic resonance", 
      "quadrupolar parameters", 
      "DFT calculations", 
      "NMR studies", 
      "DFT quantum chemical calculations", 
      "Magic Angle Spinning NMR Study", 
      "solid-state NMR studies", 
      "solvated phase", 
      "quantum chemical calculations", 
      "XRD patterns", 
      "X-ray diffraction studies", 
      "polarisable continuum model", 
      "light emitting devices", 
      "similar XRD patterns", 
      "unique crystallographic site", 
      "solvated forms", 
      "intermolecular interactions", 
      "structural elucidation", 
      "emitting devices", 
      "MQMAS experiments", 
      "isomeric forms", 
      "fluorescence emission", 
      "different polymorphs", 
      "anisotropic slices", 
      "diffraction studies", 
      "crystallographic sites", 
      "charge distribution", 
      "Alq3", 
      "reference materials", 
      "terms of structure", 
      "\u03b1 phase", 
      "structural details", 
      "magnetic resonance", 
      "calculations", 
      "structural differences", 
      "continuum model", 
      "spectra", 
      "characterisation", 
      "different modifications", 
      "ethanol", 
      "XRD", 
      "polymorphs", 
      "OLEDs", 
      "phase", 
      "\u03b4 phase", 
      "complexes", 
      "resonance", 
      "emission", 
      "effective complementary tool", 
      "elucidation", 
      "lattice", 
      "great importance", 
      "complementary tool", 
      "parameters", 
      "MAS", 
      "devices", 
      "materials", 
      "structure", 
      "modification", 
      "removal", 
      "removal of ethanol", 
      "interaction", 
      "matrix", 
      "experiments", 
      "distribution", 
      "sites", 
      "form", 
      "detail", 
      "useful tool", 
      "substantial differences", 
      "study", 
      "one", 
      "values", 
      "terms", 
      "model", 
      "tool", 
      "importance", 
      "patterns", 
      "information", 
      "slices", 
      "differences", 
      "report"
    ], 
    "name": "Characterisation of different polymorphs of tris(8-hydroxyquinolinato)aluminium(III) using solid-state NMR and DFT calculations", 
    "pagination": "15", 
    "productId": [
      {
        "name": "dimensions_id", 
        "type": "PropertyValue", 
        "value": [
          "pub.1052786591"
        ]
      }, 
      {
        "name": "doi", 
        "type": "PropertyValue", 
        "value": [
          "10.1186/1752-153x-3-15"
        ]
      }, 
      {
        "name": "pubmed_id", 
        "type": "PropertyValue", 
        "value": [
          "19900275"
        ]
      }
    ], 
    "sameAs": [
      "https://doi.org/10.1186/1752-153x-3-15", 
      "https://app.dimensions.ai/details/publication/pub.1052786591"
    ], 
    "sdDataset": "articles", 
    "sdDatePublished": "2022-12-01T06:27", 
    "sdLicense": "https://scigraph.springernature.com/explorer/license/", 
    "sdPublisher": {
      "name": "Springer Nature - SN SciGraph project", 
      "type": "Organization"
    }, 
    "sdSource": "s3://com-springernature-scigraph/baseset/20221201/entities/gbq_results/article/article_487.jsonl", 
    "type": "ScholarlyArticle", 
    "url": "https://doi.org/10.1186/1752-153x-3-15"
  }
]
 

Download the RDF metadata as:  json-ld nt turtle xml License info

HOW TO GET THIS DATA PROGRAMMATICALLY:

JSON-LD is a popular format for linked data which is fully compatible with JSON.

curl -H 'Accept: application/ld+json' 'https://scigraph.springernature.com/pub.10.1186/1752-153x-3-15'

N-Triples is a line-based linked data format ideal for batch operations.

curl -H 'Accept: application/n-triples' 'https://scigraph.springernature.com/pub.10.1186/1752-153x-3-15'

Turtle is a human-readable linked data format.

curl -H 'Accept: text/turtle' 'https://scigraph.springernature.com/pub.10.1186/1752-153x-3-15'

RDF/XML is a standard XML format for linked data.

curl -H 'Accept: application/rdf+xml' 'https://scigraph.springernature.com/pub.10.1186/1752-153x-3-15'


 

This table displays all metadata directly associated to this object as RDF triples.

169 TRIPLES      21 PREDICATES      109 URIs      100 LITERALS      7 BLANK NODES

Subject Predicate Object
1 sg:pub.10.1186/1752-153x-3-15 schema:about anzsrc-for:03
2 anzsrc-for:0306
3 schema:author Nfc94c8b3fd8541c1ae0c12120d1a4f61
4 schema:citation sg:pub.10.1007/s00706-002-0502-y
5 schema:datePublished 2009-11-09
6 schema:datePublishedReg 2009-11-09
7 schema:description BackgroundOrganic light emitting devices (OLED) are becoming important and characterisation of them, in terms of structure, charge distribution, and intermolecular interactions, is important. Tris(8-hydroxyquinolinato)-aluminium(III), known as Alq3, an organomettalic complex has become a reference material of great importance in OLED. It is important to elucidate the structural details of Alq3 in its various isomeric and solvated forms. Solid-state nuclear magnetic resonance (NMR) is a useful tool for this which can also complement the information obtained with X-ray diffraction studies.ResultsWe report here 27Al one-dimensional (1D) and two-dimensional (2D) multiple-quantum magic-angle spinning (MQMAS) NMR studies of the meridional (α-phase) and the facial (δ-phase) isomeric forms of Alq3. Quadrupolar parameters are estimated from the 1D spectra under MAS and anisotropic slices of the 2D spectra and also calculated using DFT (density functional theory) quantum-chemical calculations. We have also studied solvated phase of Alq3 containing ethanol in its lattice. We show that both the XRD patterns and the quadrupolar parameters of the solvated phase are different from both the α-phase and the δ-phase, although the fluorescence emission shows no substantial difference between the α-phase and the solvated phase. Moreover, we have shown that after the removal of ethanol from the matrix the solvated Alq3 has similar XRD patterns and quadrupolar parameters to that of the α-phase.ConclusionThe 2D MQMAS experiments have shown that all the different modifications of Alq3 have 27Al in single unique crystallographic site. The quadrupolar parameters predicted using the DFT calculation under the isodensity polarisable continuum model resemble closely the experimentally obtained values. The solvated phase of Alq3 containing ethanol has structural difference from the α-phase of Alq3 (containing meridional isomer) from the solid-state NMR studies. Solid-state NMR can hence be used as an effective complementary tool to XRD for characterisation and structural elucidation.
8 schema:genre article
9 schema:isAccessibleForFree true
10 schema:isPartOf N9ea558420de04e5f99ed720ad0304455
11 Nc6a37a881a254d21859871d82e6dbc69
12 sg:journal.1039133
13 schema:keywords Alq3
14 DFT calculations
15 DFT quantum chemical calculations
16 MAS
17 MQMAS experiments
18 Magic Angle Spinning NMR Study
19 NMR studies
20 OLEDs
21 X-ray diffraction studies
22 XRD
23 XRD patterns
24 anisotropic slices
25 calculations
26 characterisation
27 charge distribution
28 complementary tool
29 complexes
30 continuum model
31 crystallographic sites
32 detail
33 devices
34 differences
35 different modifications
36 different polymorphs
37 diffraction studies
38 distribution
39 effective complementary tool
40 elucidation
41 emission
42 emitting devices
43 ethanol
44 experiments
45 fluorescence emission
46 form
47 great importance
48 importance
49 information
50 interaction
51 intermolecular interactions
52 isomeric forms
53 lattice
54 light emitting devices
55 magnetic resonance
56 materials
57 matrix
58 model
59 modification
60 nuclear magnetic resonance
61 one
62 parameters
63 patterns
64 phase
65 polarisable continuum model
66 polymorphs
67 quadrupolar parameters
68 quantum chemical calculations
69 reference materials
70 removal
71 removal of ethanol
72 report
73 resonance
74 similar XRD patterns
75 sites
76 slices
77 solid-state NMR studies
78 solid-state nuclear magnetic resonance
79 solvated forms
80 solvated phase
81 spectra
82 structural details
83 structural differences
84 structural elucidation
85 structure
86 study
87 substantial differences
88 terms
89 terms of structure
90 tool
91 unique crystallographic site
92 useful tool
93 values
94 α phase
95 δ phase
96 schema:name Characterisation of different polymorphs of tris(8-hydroxyquinolinato)aluminium(III) using solid-state NMR and DFT calculations
97 schema:pagination 15
98 schema:productId N05d09ff0f99941bbbfb3da6855530efe
99 N83ee9cc660624134bb287ac787e0c89f
100 N8a0502a064fa47a28f3c5a9769775792
101 schema:sameAs https://app.dimensions.ai/details/publication/pub.1052786591
102 https://doi.org/10.1186/1752-153x-3-15
103 schema:sdDatePublished 2022-12-01T06:27
104 schema:sdLicense https://scigraph.springernature.com/explorer/license/
105 schema:sdPublisher Nd47233f7813842baaf2eb61449565956
106 schema:url https://doi.org/10.1186/1752-153x-3-15
107 sgo:license sg:explorer/license/
108 sgo:sdDataset articles
109 rdf:type schema:ScholarlyArticle
110 N05d09ff0f99941bbbfb3da6855530efe schema:name dimensions_id
111 schema:value pub.1052786591
112 rdf:type schema:PropertyValue
113 N6448f95faf7345ba9dfecc9df3b6ca88 rdf:first sg:person.010043522563.87
114 rdf:rest Nfb01a26fd5dd4fdf88a5525ac3dfddc3
115 N79504ddf3fc741bf829fafbadeb22b7d rdf:first sg:person.0733342436.07
116 rdf:rest N6448f95faf7345ba9dfecc9df3b6ca88
117 N83ee9cc660624134bb287ac787e0c89f schema:name doi
118 schema:value 10.1186/1752-153x-3-15
119 rdf:type schema:PropertyValue
120 N8a0502a064fa47a28f3c5a9769775792 schema:name pubmed_id
121 schema:value 19900275
122 rdf:type schema:PropertyValue
123 N9ea558420de04e5f99ed720ad0304455 schema:issueNumber 1
124 rdf:type schema:PublicationIssue
125 Nc6a37a881a254d21859871d82e6dbc69 schema:volumeNumber 3
126 rdf:type schema:PublicationVolume
127 Nd47233f7813842baaf2eb61449565956 schema:name Springer Nature - SN SciGraph project
128 rdf:type schema:Organization
129 Nfb01a26fd5dd4fdf88a5525ac3dfddc3 rdf:first sg:person.01106722771.08
130 rdf:rest rdf:nil
131 Nfc94c8b3fd8541c1ae0c12120d1a4f61 rdf:first sg:person.01370425547.82
132 rdf:rest N79504ddf3fc741bf829fafbadeb22b7d
133 anzsrc-for:03 schema:inDefinedTermSet anzsrc-for:
134 schema:name Chemical Sciences
135 rdf:type schema:DefinedTerm
136 anzsrc-for:0306 schema:inDefinedTermSet anzsrc-for:
137 schema:name Physical Chemistry (incl. Structural)
138 rdf:type schema:DefinedTerm
139 sg:journal.1039133 schema:issn 1864-6158
140 2661-801X
141 schema:name BMC Chemistry
142 schema:publisher Springer Nature
143 rdf:type schema:Periodical
144 sg:person.010043522563.87 schema:affiliation grid-institutes:grid.22401.35
145 schema:familyName Periasamy
146 schema:givenName N
147 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.010043522563.87
148 rdf:type schema:Person
149 sg:person.01106722771.08 schema:affiliation grid-institutes:grid.22401.35
150 schema:familyName Madhu
151 schema:givenName PK
152 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01106722771.08
153 rdf:type schema:Person
154 sg:person.01370425547.82 schema:affiliation grid-institutes:grid.22401.35
155 schema:familyName Goswami
156 schema:givenName Mithun
157 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01370425547.82
158 rdf:type schema:Person
159 sg:person.0733342436.07 schema:affiliation grid-institutes:grid.22401.35
160 schema:familyName Nayak
161 schema:givenName Pabitra K
162 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0733342436.07
163 rdf:type schema:Person
164 sg:pub.10.1007/s00706-002-0502-y schema:sameAs https://app.dimensions.ai/details/publication/pub.1048761759
165 https://doi.org/10.1007/s00706-002-0502-y
166 rdf:type schema:CreativeWork
167 grid-institutes:grid.22401.35 schema:alternateName Department of Chemical Sciences, Tata Institute of Fundamental Research, Homi Bhabha Road, 400 005, Colaba, Mumbai, India
168 schema:name Department of Chemical Sciences, Tata Institute of Fundamental Research, Homi Bhabha Road, 400 005, Colaba, Mumbai, India
169 rdf:type schema:Organization
 




Preview window. Press ESC to close (or click here)


...