Stereochemical and electronic structure of the free base, cation, and dication of porphin View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

1988-05

AUTHORS

V. Ya. Zayats, V. V. Lobanov, V. M. Pinchuk

ABSTRACT

The equilibrium stereochemical and electronic structure of the free base and the mono- and dications of porphin was calculated by the MO-LCAO SCF method in the CNDO/2 approximation. Successive protonation of the porphin molecule leads to an increase in the dimensions of the conjugation contour and to stage-by-stage exclusion of the nitrogen atoms. It was also established that single and double protonation of the free base does not lead to destruction of the coplanarity of the porphyrin macrocycle. More... »

PAGES

328-331

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/bf00534561

DOI

http://dx.doi.org/10.1007/bf00534561

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1052977372


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": "L. V. Pisarzhevskii Institute of Physical Chemistry, Academy of Sciences of the Ukrainian SSR, Kiev", 
          "id": "http://www.grid.ac/institutes/grid.469987.d", 
          "name": [
            "Kiev Polytechnical Institute, USSR", 
            "L. V. Pisarzhevskii Institute of Physical Chemistry, Academy of Sciences of the Ukrainian SSR, Kiev"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Zayats", 
        "givenName": "V. Ya.", 
        "id": "sg:person.015102434423.21", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.015102434423.21"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "L. V. Pisarzhevskii Institute of Physical Chemistry, Academy of Sciences of the Ukrainian SSR, Kiev", 
          "id": "http://www.grid.ac/institutes/grid.469987.d", 
          "name": [
            "Kiev Polytechnical Institute, USSR", 
            "L. V. Pisarzhevskii Institute of Physical Chemistry, Academy of Sciences of the Ukrainian SSR, Kiev"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Lobanov", 
        "givenName": "V. V.", 
        "id": "sg:person.016020327543.29", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.016020327543.29"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "L. V. Pisarzhevskii Institute of Physical Chemistry, Academy of Sciences of the Ukrainian SSR, Kiev", 
          "id": "http://www.grid.ac/institutes/grid.469987.d", 
          "name": [
            "Kiev Polytechnical Institute, USSR", 
            "L. V. Pisarzhevskii Institute of Physical Chemistry, Academy of Sciences of the Ukrainian SSR, Kiev"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Pinchuk", 
        "givenName": "V. M.", 
        "id": "sg:person.012610322673.53", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.012610322673.53"
        ], 
        "type": "Person"
      }
    ], 
    "datePublished": "1988-05", 
    "datePublishedReg": "1988-05-01", 
    "description": "The equilibrium stereochemical and electronic structure of the free base and the mono- and dications of porphin was calculated by the MO-LCAO SCF method in the CNDO/2 approximation. Successive protonation of the porphin molecule leads to an increase in the dimensions of the conjugation contour and to stage-by-stage exclusion of the nitrogen atoms. It was also established that single and double protonation of the free base does not lead to destruction of the coplanarity of the porphyrin macrocycle.", 
    "genre": "article", 
    "id": "sg:pub.10.1007/bf00534561", 
    "isAccessibleForFree": false, 
    "isPartOf": [
      {
        "id": "sg:journal.1010993", 
        "issn": [
          "0040-5760", 
          "1573-935X"
        ], 
        "name": "Theoretical and Experimental Chemistry", 
        "publisher": "Springer Nature", 
        "type": "Periodical"
      }, 
      {
        "issueNumber": "3", 
        "type": "PublicationIssue"
      }, 
      {
        "type": "PublicationVolume", 
        "volumeNumber": "24"
      }
    ], 
    "keywords": [
      "electronic structure", 
      "free base", 
      "MO LCAO SCF method", 
      "successive protonation", 
      "nitrogen atoms", 
      "double protonation", 
      "porphyrin macrocycle", 
      "porphin molecule", 
      "SCF method", 
      "dication", 
      "protonation", 
      "structure", 
      "porphin", 
      "macrocycles", 
      "coplanarity", 
      "cations", 
      "mono", 
      "molecules", 
      "atoms", 
      "method", 
      "equilibrium", 
      "dimensions", 
      "base", 
      "increase", 
      "destruction", 
      "approximation", 
      "contours", 
      "exclusion"
    ], 
    "name": "Stereochemical and electronic structure of the free base, cation, and dication of porphin", 
    "pagination": "328-331", 
    "productId": [
      {
        "name": "dimensions_id", 
        "type": "PropertyValue", 
        "value": [
          "pub.1052977372"
        ]
      }, 
      {
        "name": "doi", 
        "type": "PropertyValue", 
        "value": [
          "10.1007/bf00534561"
        ]
      }
    ], 
    "sameAs": [
      "https://doi.org/10.1007/bf00534561", 
      "https://app.dimensions.ai/details/publication/pub.1052977372"
    ], 
    "sdDataset": "articles", 
    "sdDatePublished": "2022-09-02T15:46", 
    "sdLicense": "https://scigraph.springernature.com/explorer/license/", 
    "sdPublisher": {
      "name": "Springer Nature - SN SciGraph project", 
      "type": "Organization"
    }, 
    "sdSource": "s3://com-springernature-scigraph/baseset/20220902/entities/gbq_results/article/article_209.jsonl", 
    "type": "ScholarlyArticle", 
    "url": "https://doi.org/10.1007/bf00534561"
  }
]
 

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/bf00534561'

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/bf00534561'

Turtle is a human-readable linked data format.

curl -H 'Accept: text/turtle' 'https://scigraph.springernature.com/pub.10.1007/bf00534561'

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

curl -H 'Accept: application/rdf+xml' 'https://scigraph.springernature.com/pub.10.1007/bf00534561'


 

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

100 TRIPLES      20 PREDICATES      53 URIs      45 LITERALS      6 BLANK NODES

Subject Predicate Object
1 sg:pub.10.1007/bf00534561 schema:about anzsrc-for:03
2 anzsrc-for:0306
3 schema:author N3169f6c268d641e5b1c3b3d908479a1c
4 schema:datePublished 1988-05
5 schema:datePublishedReg 1988-05-01
6 schema:description The equilibrium stereochemical and electronic structure of the free base and the mono- and dications of porphin was calculated by the MO-LCAO SCF method in the CNDO/2 approximation. Successive protonation of the porphin molecule leads to an increase in the dimensions of the conjugation contour and to stage-by-stage exclusion of the nitrogen atoms. It was also established that single and double protonation of the free base does not lead to destruction of the coplanarity of the porphyrin macrocycle.
7 schema:genre article
8 schema:isAccessibleForFree false
9 schema:isPartOf N52833077140146e5a3d6062edebeb4e8
10 Nb2b1feaf08414ffdb31c15a5942d6295
11 sg:journal.1010993
12 schema:keywords MO LCAO SCF method
13 SCF method
14 approximation
15 atoms
16 base
17 cations
18 contours
19 coplanarity
20 destruction
21 dication
22 dimensions
23 double protonation
24 electronic structure
25 equilibrium
26 exclusion
27 free base
28 increase
29 macrocycles
30 method
31 molecules
32 mono
33 nitrogen atoms
34 porphin
35 porphin molecule
36 porphyrin macrocycle
37 protonation
38 structure
39 successive protonation
40 schema:name Stereochemical and electronic structure of the free base, cation, and dication of porphin
41 schema:pagination 328-331
42 schema:productId N54d83a13e6a8490bbfb1e3e8db1ee61e
43 N7e5d14b5a04c41c5ae140292d9763a89
44 schema:sameAs https://app.dimensions.ai/details/publication/pub.1052977372
45 https://doi.org/10.1007/bf00534561
46 schema:sdDatePublished 2022-09-02T15:46
47 schema:sdLicense https://scigraph.springernature.com/explorer/license/
48 schema:sdPublisher Nab180442aebe4e2db9cc583f49016bef
49 schema:url https://doi.org/10.1007/bf00534561
50 sgo:license sg:explorer/license/
51 sgo:sdDataset articles
52 rdf:type schema:ScholarlyArticle
53 N3169f6c268d641e5b1c3b3d908479a1c rdf:first sg:person.015102434423.21
54 rdf:rest N53e0c6ecb87448c7addd3c06e03ae5d6
55 N52833077140146e5a3d6062edebeb4e8 schema:issueNumber 3
56 rdf:type schema:PublicationIssue
57 N53e0c6ecb87448c7addd3c06e03ae5d6 rdf:first sg:person.016020327543.29
58 rdf:rest Nd2c3808f04a5418085f76a76a0553928
59 N54d83a13e6a8490bbfb1e3e8db1ee61e schema:name dimensions_id
60 schema:value pub.1052977372
61 rdf:type schema:PropertyValue
62 N7e5d14b5a04c41c5ae140292d9763a89 schema:name doi
63 schema:value 10.1007/bf00534561
64 rdf:type schema:PropertyValue
65 Nab180442aebe4e2db9cc583f49016bef schema:name Springer Nature - SN SciGraph project
66 rdf:type schema:Organization
67 Nb2b1feaf08414ffdb31c15a5942d6295 schema:volumeNumber 24
68 rdf:type schema:PublicationVolume
69 Nd2c3808f04a5418085f76a76a0553928 rdf:first sg:person.012610322673.53
70 rdf:rest rdf:nil
71 anzsrc-for:03 schema:inDefinedTermSet anzsrc-for:
72 schema:name Chemical Sciences
73 rdf:type schema:DefinedTerm
74 anzsrc-for:0306 schema:inDefinedTermSet anzsrc-for:
75 schema:name Physical Chemistry (incl. Structural)
76 rdf:type schema:DefinedTerm
77 sg:journal.1010993 schema:issn 0040-5760
78 1573-935X
79 schema:name Theoretical and Experimental Chemistry
80 schema:publisher Springer Nature
81 rdf:type schema:Periodical
82 sg:person.012610322673.53 schema:affiliation grid-institutes:grid.469987.d
83 schema:familyName Pinchuk
84 schema:givenName V. M.
85 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.012610322673.53
86 rdf:type schema:Person
87 sg:person.015102434423.21 schema:affiliation grid-institutes:grid.469987.d
88 schema:familyName Zayats
89 schema:givenName V. Ya.
90 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.015102434423.21
91 rdf:type schema:Person
92 sg:person.016020327543.29 schema:affiliation grid-institutes:grid.469987.d
93 schema:familyName Lobanov
94 schema:givenName V. V.
95 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.016020327543.29
96 rdf:type schema:Person
97 grid-institutes:grid.469987.d schema:alternateName L. V. Pisarzhevskii Institute of Physical Chemistry, Academy of Sciences of the Ukrainian SSR, Kiev
98 schema:name Kiev Polytechnical Institute, USSR
99 L. V. Pisarzhevskii Institute of Physical Chemistry, Academy of Sciences of the Ukrainian SSR, Kiev
100 rdf:type schema:Organization
 




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


...