Ontology type: schema:ScholarlyArticle
2017-12
AUTHORSB. Trofimov, A. M. Belogolova, D. Yu. Soshnikov, T. E. Moskovskaya, N. M. Vitkovskaya, B. A. Trofimov
ABSTRACTFor the purpose of investigation of the electronic structures of functionalized pyrroles with potential biological activity the electronic structures and ionization spectra of S-cis-(Z)-2-(2-formylethenyl)pyrrole (FP) were calculated by the propagator quantum chemical method. The calculations were performed using the third-order algebraic diagrammatic construction method (ADC(3)) for one-particle Green´s function (electronic propagator) and the 6–31G** basis set. Going from FP (possessing the intramolecular hydrogen bond H⋯O) to its conformation FPR (without H⋯O bonding), the O1s-ionization energy and the ionization energy of the σ-type lone electron pair orbital of the O atom decrease by ~0.2 eV, which is a consequence of stopping the electron density transfer from the O atom. A strong electron density transfer through the hydrogen bond from the O atom to the NH group occurs in the nitrogen core level ionization spectrum as evidenced by a lower N1s-ionization energy of FP (by ~0.7 eV ) compared to that of FPR. The valence shell ionization spectra of FP and FPR calculated using the ADC(3) method are characterized by a high density of the satellite states. The results obtained indicate that the electronic structures of the compounds of the considered class are characterized by pronounced effects of electron correlation. More... »
PAGES2241-2247
http://scigraph.springernature.com/pub.10.1007/s11172-017-2008-0
DOIhttp://dx.doi.org/10.1007/s11172-017-2008-0
DIMENSIONShttps://app.dimensions.ai/details/publication/pub.1101545440
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/2008/0202",
"inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/",
"name": "Atomic, Molecular, Nuclear, Particle and Plasma Physics",
"type": "DefinedTerm"
},
{
"id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/02",
"inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/",
"name": "Physical Sciences",
"type": "DefinedTerm"
}
],
"author": [
{
"affiliation": {
"alternateName": "Irkutsk State University",
"id": "https://www.grid.ac/institutes/grid.18101.39",
"name": [
"A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, 1 ul. Favorskogo, 664033, Irkutsk, Russian Federation",
"Irkutsk State University, 1 ul. Karla Marksa, 664003, Irkutsk, Russian Federation"
],
"type": "Organization"
},
"familyName": "Trofimov",
"givenName": "B.",
"id": "sg:person.01333112300.52",
"sameAs": [
"https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01333112300.52"
],
"type": "Person"
},
{
"affiliation": {
"alternateName": "Irkutsk State University",
"id": "https://www.grid.ac/institutes/grid.18101.39",
"name": [
"A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, 1 ul. Favorskogo, 664033, Irkutsk, Russian Federation",
"Irkutsk State University, 1 ul. Karla Marksa, 664003, Irkutsk, Russian Federation"
],
"type": "Organization"
},
"familyName": "Belogolova",
"givenName": "A. M.",
"id": "sg:person.07551137064.19",
"sameAs": [
"https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.07551137064.19"
],
"type": "Person"
},
{
"affiliation": {
"alternateName": "Irkutsk State University",
"id": "https://www.grid.ac/institutes/grid.18101.39",
"name": [
"Irkutsk State University, 1 ul. Karla Marksa, 664003, Irkutsk, Russian Federation"
],
"type": "Organization"
},
"familyName": "Soshnikov",
"givenName": "D. Yu.",
"id": "sg:person.01155465501.13",
"sameAs": [
"https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01155465501.13"
],
"type": "Person"
},
{
"affiliation": {
"alternateName": "Irkutsk State University",
"id": "https://www.grid.ac/institutes/grid.18101.39",
"name": [
"Irkutsk State University, 1 ul. Karla Marksa, 664003, Irkutsk, Russian Federation"
],
"type": "Organization"
},
"familyName": "Moskovskaya",
"givenName": "T. E.",
"id": "sg:person.01107352301.72",
"sameAs": [
"https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01107352301.72"
],
"type": "Person"
},
{
"affiliation": {
"alternateName": "Irkutsk State University",
"id": "https://www.grid.ac/institutes/grid.18101.39",
"name": [
"Irkutsk State University, 1 ul. Karla Marksa, 664003, Irkutsk, Russian Federation"
],
"type": "Organization"
},
"familyName": "Vitkovskaya",
"givenName": "N. M.",
"id": "sg:person.011737334065.14",
"sameAs": [
"https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.011737334065.14"
],
"type": "Person"
},
{
"affiliation": {
"alternateName": "A.E. Favorsky Irkutsk Institute of Chemistry",
"id": "https://www.grid.ac/institutes/grid.465341.1",
"name": [
"A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, 1 ul. Favorskogo, 664033, Irkutsk, Russian Federation"
],
"type": "Organization"
},
"familyName": "Trofimov",
"givenName": "B. A.",
"id": "sg:person.011252552710.70",
"sameAs": [
"https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.011252552710.70"
],
"type": "Person"
}
],
"citation": [
{
"id": "https://doi.org/10.1016/0167-7977(84)90002-9",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1002267586"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1016/j.mencom.2016.11.006",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1006538288"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1016/j.chemphys.2014.11.025",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1007782894"
],
"type": "CreativeWork"
},
{
"id": "sg:pub.10.1007/bf00533485",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1015541359",
"https://doi.org/10.1007/bf00533485"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1002/9780470142899.ch3",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1016281095"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1002/jcc.23266",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1029052843"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1016/s0009-2614(98)00036-0",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1030017661"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1016/j.chemphys.2012.12.031",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1035908532"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1016/b978-044451719-7/50084-6",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1036134274"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1002/9780470142554.ch4",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1038509899"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1016/j.jfluchem.2016.03.012",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1040834097"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1021/jp300459p",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1043246295"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1002/jcc.540141112",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1046672215"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1063/1.1674902",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1057751361"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1063/1.1677527",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1057753612"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1063/1.456153",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1058034165"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1063/1.457081",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1058035093"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1063/1.462569",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1058040580"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1063/1.471429",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1058050283"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1103/physreva.28.1237",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1060471228"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1103/physreva.28.1237",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1060471228"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1002/9781118229101",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1109507607"
],
"type": "CreativeWork"
}
],
"datePublished": "2017-12",
"datePublishedReg": "2017-12-01",
"description": "For the purpose of investigation of the electronic structures of functionalized pyrroles with potential biological activity the electronic structures and ionization spectra of S-cis-(Z)-2-(2-formylethenyl)pyrrole (FP) were calculated by the propagator quantum chemical method. The calculations were performed using the third-order algebraic diagrammatic construction method (ADC(3)) for one-particle Green\u00b4s function (electronic propagator) and the 6\u201331G** basis set. Going from FP (possessing the intramolecular hydrogen bond H\u22efO) to its conformation FPR (without H\u22efO bonding), the O1s-ionization energy and the ionization energy of the \u03c3-type lone electron pair orbital of the O atom decrease by ~0.2 eV, which is a consequence of stopping the electron density transfer from the O atom. A strong electron density transfer through the hydrogen bond from the O atom to the NH group occurs in the nitrogen core level ionization spectrum as evidenced by a lower N1s-ionization energy of FP (by ~0.7 eV ) compared to that of FPR. The valence shell ionization spectra of FP and FPR calculated using the ADC(3) method are characterized by a high density of the satellite states. The results obtained indicate that the electronic structures of the compounds of the considered class are characterized by pronounced effects of electron correlation.",
"genre": "research_article",
"id": "sg:pub.10.1007/s11172-017-2008-0",
"inLanguage": [
"en"
],
"isAccessibleForFree": false,
"isPartOf": [
{
"id": "sg:journal.1022309",
"issn": [
"1066-5285",
"1573-9171"
],
"name": "Russian Chemical Bulletin",
"type": "Periodical"
},
{
"issueNumber": "12",
"type": "PublicationIssue"
},
{
"type": "PublicationVolume",
"volumeNumber": "66"
}
],
"name": "Propagator quantum chemical study of S-cis-(Z)-2-(2-formylethenyl)pyrrole: electronic structure and aspects of intramolecular hydrogen bond manifestation in ionization spectra",
"pagination": "2241-2247",
"productId": [
{
"name": "readcube_id",
"type": "PropertyValue",
"value": [
"b1a8af7827479a490cd21c88f12745ed08bda2c36646e7772795c5b7c73c2c03"
]
},
{
"name": "doi",
"type": "PropertyValue",
"value": [
"10.1007/s11172-017-2008-0"
]
},
{
"name": "dimensions_id",
"type": "PropertyValue",
"value": [
"pub.1101545440"
]
}
],
"sameAs": [
"https://doi.org/10.1007/s11172-017-2008-0",
"https://app.dimensions.ai/details/publication/pub.1101545440"
],
"sdDataset": "articles",
"sdDatePublished": "2019-04-11T11:55",
"sdLicense": "https://scigraph.springernature.com/explorer/license/",
"sdPublisher": {
"name": "Springer Nature - SN SciGraph project",
"type": "Organization"
},
"sdSource": "s3://com-uberresearch-data-dimensions-target-20181106-alternative/cleanup/v134/2549eaecd7973599484d7c17b260dba0a4ecb94b/merge/v9/a6c9fde33151104705d4d7ff012ea9563521a3ce/jats-lookup/v90/0000000359_0000000359/records_29204_00000003.jsonl",
"type": "ScholarlyArticle",
"url": "https://link.springer.com/10.1007%2Fs11172-017-2008-0"
}
]Download the RDF metadata as: json-ld nt turtle xml License info
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/s11172-017-2008-0'
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/s11172-017-2008-0'
Turtle is a human-readable linked data format.
curl -H 'Accept: text/turtle' 'https://scigraph.springernature.com/pub.10.1007/s11172-017-2008-0'
RDF/XML is a standard XML format for linked data.
curl -H 'Accept: application/rdf+xml' 'https://scigraph.springernature.com/pub.10.1007/s11172-017-2008-0'
This table displays all metadata directly associated to this object as RDF triples.
164 TRIPLES
21 PREDICATES
48 URIs
19 LITERALS
7 BLANK NODES