Relativistic effects on the Fukui function View Full Text


Ontology type: schema:ScholarlyArticle      Open Access: True


Article Info

DATE

2010-01-08

AUTHORS

Nick Sablon, Remigius Mastalerz, Frank De Proft, Paul Geerlings, Markus Reiher

ABSTRACT

The extent of relativistic effects on the Fukui function, which describes local reactivity trends within conceptual density functional theory (DFT), and frontier orbital densities has been analysed on the basis of three benchmark molecules containing the heavy elements: Au, Pb, and Bi. Various approximate relativistic approaches have been tested and compared with the four-component fully relativistic reference. Scalar relativistic effects, as described by the scalar zeroth-order regular approximation methodology and effective core potential calculations, already provide a large part of the relativistic corrections. Inclusion of spin–orbit coupling effects improves the results, especially for the heavy p-block compounds. We thus expect that future conceptual DFT-based reactivity studies on heavy-element molecules can rely on one of the approximate relativistic methodologies. More... »

PAGES

195-202

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s00214-009-0722-x

DOI

http://dx.doi.org/10.1007/s00214-009-0722-x

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1009103330


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/2008/0305", 
        "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
        "name": "Organic Chemistry", 
        "type": "DefinedTerm"
      }
    ], 
    "author": [
      {
        "affiliation": {
          "alternateName": "Eenheid Algemene Chemie, Vrije Universiteit Brussel, Pleinlaan 2, 1050, Brussels, Belgium", 
          "id": "http://www.grid.ac/institutes/grid.8767.e", 
          "name": [
            "Eenheid Algemene Chemie, Vrije Universiteit Brussel, Pleinlaan 2, 1050, Brussels, Belgium"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Sablon", 
        "givenName": "Nick", 
        "id": "sg:person.01326650607.46", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01326650607.46"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "Laboratorium f\u00fcr Physikalische Chemie, ETH Zurich, Wolfgang-Pauli-Strasse 10, 8093, Zurich, Switzerland", 
          "id": "http://www.grid.ac/institutes/grid.5801.c", 
          "name": [
            "Laboratorium f\u00fcr Physikalische Chemie, ETH Zurich, Wolfgang-Pauli-Strasse 10, 8093, Zurich, Switzerland"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Mastalerz", 
        "givenName": "Remigius", 
        "id": "sg:person.01125064407.51", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01125064407.51"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "Eenheid Algemene Chemie, Vrije Universiteit Brussel, Pleinlaan 2, 1050, Brussels, Belgium", 
          "id": "http://www.grid.ac/institutes/grid.8767.e", 
          "name": [
            "Eenheid Algemene Chemie, Vrije Universiteit Brussel, Pleinlaan 2, 1050, Brussels, Belgium"
          ], 
          "type": "Organization"
        }, 
        "familyName": "De Proft", 
        "givenName": "Frank", 
        "id": "sg:person.01322025527.65", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01322025527.65"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "Eenheid Algemene Chemie, Vrije Universiteit Brussel, Pleinlaan 2, 1050, Brussels, Belgium", 
          "id": "http://www.grid.ac/institutes/grid.8767.e", 
          "name": [
            "Eenheid Algemene Chemie, Vrije Universiteit Brussel, Pleinlaan 2, 1050, Brussels, Belgium"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Geerlings", 
        "givenName": "Paul", 
        "id": "sg:person.0644173667.15", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0644173667.15"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "Laboratorium f\u00fcr Physikalische Chemie, ETH Zurich, Wolfgang-Pauli-Strasse 10, 8093, Zurich, Switzerland", 
          "id": "http://www.grid.ac/institutes/grid.5801.c", 
          "name": [
            "Laboratorium f\u00fcr Physikalische Chemie, ETH Zurich, Wolfgang-Pauli-Strasse 10, 8093, Zurich, Switzerland"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Reiher", 
        "givenName": "Markus", 
        "id": "sg:person.01265561117.03", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01265561117.03"
        ], 
        "type": "Person"
      }
    ], 
    "citation": [
      {
        "id": "sg:pub.10.1007/bf00173470", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1043436041", 
          "https://doi.org/10.1007/bf00173470"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1007/s00214-004-0607-y", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1012270095", 
          "https://doi.org/10.1007/s00214-004-0607-y"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1007/s00214-005-0003-2", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1052676088", 
          "https://doi.org/10.1007/s00214-005-0003-2"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1007/bfb0016642", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1031537475", 
          "https://doi.org/10.1007/bfb0016642"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1007/s002149900093", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1032358832", 
          "https://doi.org/10.1007/s002149900093"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1007/s00214-006-0165-6", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1018181774", 
          "https://doi.org/10.1007/s00214-006-0165-6"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1007/s00214-002-0388-0", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1005652105", 
          "https://doi.org/10.1007/s00214-002-0388-0"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1007/bfb0029840", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1029393694", 
          "https://doi.org/10.1007/bfb0029840"
        ], 
        "type": "CreativeWork"
      }
    ], 
    "datePublished": "2010-01-08", 
    "datePublishedReg": "2010-01-08", 
    "description": "The extent of relativistic effects on the Fukui function, which describes local reactivity trends within conceptual density functional theory (DFT), and frontier orbital densities has been analysed on the basis of three benchmark molecules containing the heavy elements: Au, Pb, and Bi. Various approximate relativistic approaches have been tested and compared with the four-component fully relativistic reference. Scalar relativistic effects, as described by the scalar zeroth-order regular approximation methodology and effective core potential calculations, already provide a large part of the relativistic corrections. Inclusion of spin\u2013orbit coupling effects improves the results, especially for the heavy p-block compounds. We thus expect that future conceptual DFT-based reactivity studies on heavy-element molecules can rely on one of the approximate relativistic methodologies.", 
    "genre": "article", 
    "id": "sg:pub.10.1007/s00214-009-0722-x", 
    "inLanguage": "en", 
    "isAccessibleForFree": true, 
    "isPartOf": [
      {
        "id": "sg:journal.1134081", 
        "issn": [
          "1432-881X", 
          "1432-2234"
        ], 
        "name": "Theoretical Chemistry Accounts", 
        "publisher": "Springer Nature", 
        "type": "Periodical"
      }, 
      {
        "issueNumber": "3", 
        "type": "PublicationIssue"
      }, 
      {
        "type": "PublicationVolume", 
        "volumeNumber": "127"
      }
    ], 
    "keywords": [
      "conceptual density functional theory", 
      "relativistic effects", 
      "density functional theory", 
      "Fukui functions", 
      "spin-orbit coupling effects", 
      "reactivity trends", 
      "scalar relativistic effects", 
      "effective core potential calculations", 
      "block compounds", 
      "reactivity studies", 
      "functional theory", 
      "frontier orbital densities", 
      "orbital densities", 
      "benchmark molecules", 
      "heavy elements", 
      "relativistic approach", 
      "potential calculations", 
      "relativistic corrections", 
      "heavy-element molecules", 
      "molecules", 
      "four-component", 
      "coupling effect", 
      "compounds", 
      "Bi", 
      "calculations", 
      "theory", 
      "density", 
      "correction", 
      "effect", 
      "function", 
      "methodology", 
      "basis", 
      "elements", 
      "large part", 
      "results", 
      "study", 
      "extent", 
      "trends", 
      "approach", 
      "reference", 
      "approximation methodology", 
      "part", 
      "inclusion"
    ], 
    "name": "Relativistic effects on the Fukui function", 
    "pagination": "195-202", 
    "productId": [
      {
        "name": "dimensions_id", 
        "type": "PropertyValue", 
        "value": [
          "pub.1009103330"
        ]
      }, 
      {
        "name": "doi", 
        "type": "PropertyValue", 
        "value": [
          "10.1007/s00214-009-0722-x"
        ]
      }
    ], 
    "sameAs": [
      "https://doi.org/10.1007/s00214-009-0722-x", 
      "https://app.dimensions.ai/details/publication/pub.1009103330"
    ], 
    "sdDataset": "articles", 
    "sdDatePublished": "2022-06-01T22:09", 
    "sdLicense": "https://scigraph.springernature.com/explorer/license/", 
    "sdPublisher": {
      "name": "Springer Nature - SN SciGraph project", 
      "type": "Organization"
    }, 
    "sdSource": "s3://com-springernature-scigraph/baseset/20220601/entities/gbq_results/article/article_508.jsonl", 
    "type": "ScholarlyArticle", 
    "url": "https://doi.org/10.1007/s00214-009-0722-x"
  }
]
 

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.10.1007/s00214-009-0722-x'

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

curl -H 'Accept: application/n-triples' 'https://scigraph.springernature.com/pub.10.1007/s00214-009-0722-x'

Turtle is a human-readable linked data format.

curl -H 'Accept: text/turtle' 'https://scigraph.springernature.com/pub.10.1007/s00214-009-0722-x'

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

curl -H 'Accept: application/rdf+xml' 'https://scigraph.springernature.com/pub.10.1007/s00214-009-0722-x'


 

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

164 TRIPLES      22 PREDICATES      76 URIs      60 LITERALS      6 BLANK NODES

Subject Predicate Object
1 sg:pub.10.1007/s00214-009-0722-x schema:about anzsrc-for:03
2 anzsrc-for:0305
3 schema:author N985481db4ee54aaf9a84be585413e88a
4 schema:citation sg:pub.10.1007/bf00173470
5 sg:pub.10.1007/bfb0016642
6 sg:pub.10.1007/bfb0029840
7 sg:pub.10.1007/s00214-002-0388-0
8 sg:pub.10.1007/s00214-004-0607-y
9 sg:pub.10.1007/s00214-005-0003-2
10 sg:pub.10.1007/s00214-006-0165-6
11 sg:pub.10.1007/s002149900093
12 schema:datePublished 2010-01-08
13 schema:datePublishedReg 2010-01-08
14 schema:description The extent of relativistic effects on the Fukui function, which describes local reactivity trends within conceptual density functional theory (DFT), and frontier orbital densities has been analysed on the basis of three benchmark molecules containing the heavy elements: Au, Pb, and Bi. Various approximate relativistic approaches have been tested and compared with the four-component fully relativistic reference. Scalar relativistic effects, as described by the scalar zeroth-order regular approximation methodology and effective core potential calculations, already provide a large part of the relativistic corrections. Inclusion of spin–orbit coupling effects improves the results, especially for the heavy p-block compounds. We thus expect that future conceptual DFT-based reactivity studies on heavy-element molecules can rely on one of the approximate relativistic methodologies.
15 schema:genre article
16 schema:inLanguage en
17 schema:isAccessibleForFree true
18 schema:isPartOf N90e1fe7714f9483894e43724a1659899
19 Na17fc41d6fe0448b8301be1cbdc2f660
20 sg:journal.1134081
21 schema:keywords Bi
22 Fukui functions
23 approach
24 approximation methodology
25 basis
26 benchmark molecules
27 block compounds
28 calculations
29 compounds
30 conceptual density functional theory
31 correction
32 coupling effect
33 density
34 density functional theory
35 effect
36 effective core potential calculations
37 elements
38 extent
39 four-component
40 frontier orbital densities
41 function
42 functional theory
43 heavy elements
44 heavy-element molecules
45 inclusion
46 large part
47 methodology
48 molecules
49 orbital densities
50 part
51 potential calculations
52 reactivity studies
53 reactivity trends
54 reference
55 relativistic approach
56 relativistic corrections
57 relativistic effects
58 results
59 scalar relativistic effects
60 spin-orbit coupling effects
61 study
62 theory
63 trends
64 schema:name Relativistic effects on the Fukui function
65 schema:pagination 195-202
66 schema:productId N37b6e8e4b5404d1f961c6788748b9abe
67 N59c9849ae73b4e4ba36d8b72568d9df2
68 schema:sameAs https://app.dimensions.ai/details/publication/pub.1009103330
69 https://doi.org/10.1007/s00214-009-0722-x
70 schema:sdDatePublished 2022-06-01T22:09
71 schema:sdLicense https://scigraph.springernature.com/explorer/license/
72 schema:sdPublisher Nfeb4cd92bb39415ea9d81c371e67af77
73 schema:url https://doi.org/10.1007/s00214-009-0722-x
74 sgo:license sg:explorer/license/
75 sgo:sdDataset articles
76 rdf:type schema:ScholarlyArticle
77 N37b6e8e4b5404d1f961c6788748b9abe schema:name dimensions_id
78 schema:value pub.1009103330
79 rdf:type schema:PropertyValue
80 N59c9849ae73b4e4ba36d8b72568d9df2 schema:name doi
81 schema:value 10.1007/s00214-009-0722-x
82 rdf:type schema:PropertyValue
83 N5c0028fb67a04740a3fc8fe74ed4cee9 rdf:first sg:person.0644173667.15
84 rdf:rest N9560a23cd6484a17b5878e707251718d
85 N5d1d3bf848d845a895bda9f566eead93 rdf:first sg:person.01125064407.51
86 rdf:rest Nc2617c42eb014e2390c08819f408e608
87 N90e1fe7714f9483894e43724a1659899 schema:issueNumber 3
88 rdf:type schema:PublicationIssue
89 N9560a23cd6484a17b5878e707251718d rdf:first sg:person.01265561117.03
90 rdf:rest rdf:nil
91 N985481db4ee54aaf9a84be585413e88a rdf:first sg:person.01326650607.46
92 rdf:rest N5d1d3bf848d845a895bda9f566eead93
93 Na17fc41d6fe0448b8301be1cbdc2f660 schema:volumeNumber 127
94 rdf:type schema:PublicationVolume
95 Nc2617c42eb014e2390c08819f408e608 rdf:first sg:person.01322025527.65
96 rdf:rest N5c0028fb67a04740a3fc8fe74ed4cee9
97 Nfeb4cd92bb39415ea9d81c371e67af77 schema:name Springer Nature - SN SciGraph project
98 rdf:type schema:Organization
99 anzsrc-for:03 schema:inDefinedTermSet anzsrc-for:
100 schema:name Chemical Sciences
101 rdf:type schema:DefinedTerm
102 anzsrc-for:0305 schema:inDefinedTermSet anzsrc-for:
103 schema:name Organic Chemistry
104 rdf:type schema:DefinedTerm
105 sg:journal.1134081 schema:issn 1432-2234
106 1432-881X
107 schema:name Theoretical Chemistry Accounts
108 schema:publisher Springer Nature
109 rdf:type schema:Periodical
110 sg:person.01125064407.51 schema:affiliation grid-institutes:grid.5801.c
111 schema:familyName Mastalerz
112 schema:givenName Remigius
113 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01125064407.51
114 rdf:type schema:Person
115 sg:person.01265561117.03 schema:affiliation grid-institutes:grid.5801.c
116 schema:familyName Reiher
117 schema:givenName Markus
118 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01265561117.03
119 rdf:type schema:Person
120 sg:person.01322025527.65 schema:affiliation grid-institutes:grid.8767.e
121 schema:familyName De Proft
122 schema:givenName Frank
123 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01322025527.65
124 rdf:type schema:Person
125 sg:person.01326650607.46 schema:affiliation grid-institutes:grid.8767.e
126 schema:familyName Sablon
127 schema:givenName Nick
128 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01326650607.46
129 rdf:type schema:Person
130 sg:person.0644173667.15 schema:affiliation grid-institutes:grid.8767.e
131 schema:familyName Geerlings
132 schema:givenName Paul
133 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0644173667.15
134 rdf:type schema:Person
135 sg:pub.10.1007/bf00173470 schema:sameAs https://app.dimensions.ai/details/publication/pub.1043436041
136 https://doi.org/10.1007/bf00173470
137 rdf:type schema:CreativeWork
138 sg:pub.10.1007/bfb0016642 schema:sameAs https://app.dimensions.ai/details/publication/pub.1031537475
139 https://doi.org/10.1007/bfb0016642
140 rdf:type schema:CreativeWork
141 sg:pub.10.1007/bfb0029840 schema:sameAs https://app.dimensions.ai/details/publication/pub.1029393694
142 https://doi.org/10.1007/bfb0029840
143 rdf:type schema:CreativeWork
144 sg:pub.10.1007/s00214-002-0388-0 schema:sameAs https://app.dimensions.ai/details/publication/pub.1005652105
145 https://doi.org/10.1007/s00214-002-0388-0
146 rdf:type schema:CreativeWork
147 sg:pub.10.1007/s00214-004-0607-y schema:sameAs https://app.dimensions.ai/details/publication/pub.1012270095
148 https://doi.org/10.1007/s00214-004-0607-y
149 rdf:type schema:CreativeWork
150 sg:pub.10.1007/s00214-005-0003-2 schema:sameAs https://app.dimensions.ai/details/publication/pub.1052676088
151 https://doi.org/10.1007/s00214-005-0003-2
152 rdf:type schema:CreativeWork
153 sg:pub.10.1007/s00214-006-0165-6 schema:sameAs https://app.dimensions.ai/details/publication/pub.1018181774
154 https://doi.org/10.1007/s00214-006-0165-6
155 rdf:type schema:CreativeWork
156 sg:pub.10.1007/s002149900093 schema:sameAs https://app.dimensions.ai/details/publication/pub.1032358832
157 https://doi.org/10.1007/s002149900093
158 rdf:type schema:CreativeWork
159 grid-institutes:grid.5801.c schema:alternateName Laboratorium für Physikalische Chemie, ETH Zurich, Wolfgang-Pauli-Strasse 10, 8093, Zurich, Switzerland
160 schema:name Laboratorium für Physikalische Chemie, ETH Zurich, Wolfgang-Pauli-Strasse 10, 8093, Zurich, Switzerland
161 rdf:type schema:Organization
162 grid-institutes:grid.8767.e schema:alternateName Eenheid Algemene Chemie, Vrije Universiteit Brussel, Pleinlaan 2, 1050, Brussels, Belgium
163 schema:name Eenheid Algemene Chemie, Vrije Universiteit Brussel, Pleinlaan 2, 1050, Brussels, Belgium
164 rdf:type schema:Organization
 




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


...