Catalytic Alkylation of Adamantane with Propylene: Quantum-Chemical Calculations and Experimental Data View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2020-09-24

AUTHORS

N. I. Baranov, R. E. Safir, E. I. Bagrii, K. V. Bozhenko, A. G. Cherednichenko

ABSTRACT

The mechanism of interaction of adamantane with propylene has been studied by quantum-chemical calculations within the density functional theory (DFT). It has been shown that the main products of adamantane alkylation with propylene in the presence of acid catalysts are hydrocarbons with unbranched (normal-chain) substituents, 1-n-propyl- and 1-n-propenyladamantanes. The main stages of adamantane alkylation and the geometric and electronic structures of the intermediates have been determined. The thermodynamic characteristics of the studied adamantanes have been found, and the mechanisms of individual steps of their transformations have been proposed. The obtained data make it possible to control the process of preparation of substituted adamantanes with a defined structure that are of interest for the development of efficient energy-rich materials, high-density fuels, and thermally stable polymers. More... »

PAGES

1033-1042

Identifiers

URI

http://scigraph.springernature.com/pub.10.1134/s0965544120090042

DOI

http://dx.doi.org/10.1134/s0965544120090042

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1131165084


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/2008/09", 
        "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
        "name": "Engineering", 
        "type": "DefinedTerm"
      }, 
      {
        "id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/0904", 
        "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
        "name": "Chemical Engineering", 
        "type": "DefinedTerm"
      }
    ], 
    "author": [
      {
        "affiliation": {
          "alternateName": "Peoples\u2019 Friendship University of Russia, 117198, Moscow, Russia", 
          "id": "http://www.grid.ac/institutes/grid.77642.30", 
          "name": [
            "Peoples\u2019 Friendship University of Russia, 117198, Moscow, Russia"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Baranov", 
        "givenName": "N. I.", 
        "id": "sg:person.016257753023.51", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.016257753023.51"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "Peoples\u2019 Friendship University of Russia, 117198, Moscow, Russia", 
          "id": "http://www.grid.ac/institutes/grid.77642.30", 
          "name": [
            "Peoples\u2019 Friendship University of Russia, 117198, Moscow, Russia"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Safir", 
        "givenName": "R. E.", 
        "id": "sg:person.010556101055.21", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.010556101055.21"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences, 119991, Moscow, Russia", 
          "id": "http://www.grid.ac/institutes/grid.423490.8", 
          "name": [
            "Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences, 119991, Moscow, Russia"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Bagrii", 
        "givenName": "E. I.", 
        "id": "sg:person.07447324145.05", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.07447324145.05"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "Institute of Problems of Chemical Physics, Russian Academy of Sciences, 142432, Chernogolovka, Moscow oblast, Russia", 
          "id": "http://www.grid.ac/institutes/grid.418949.9", 
          "name": [
            "Peoples\u2019 Friendship University of Russia, 117198, Moscow, Russia", 
            "Institute of Problems of Chemical Physics, Russian Academy of Sciences, 142432, Chernogolovka, Moscow oblast, Russia"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Bozhenko", 
        "givenName": "K. V.", 
        "id": "sg:person.0660661105.73", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0660661105.73"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "Peoples\u2019 Friendship University of Russia, 117198, Moscow, Russia", 
          "id": "http://www.grid.ac/institutes/grid.77642.30", 
          "name": [
            "Peoples\u2019 Friendship University of Russia, 117198, Moscow, Russia"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Cherednichenko", 
        "givenName": "A. G.", 
        "id": "sg:person.010152473757.39", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.010152473757.39"
        ], 
        "type": "Person"
      }
    ], 
    "citation": [
      {
        "id": "sg:pub.10.1134/s0036024409040128", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1043847140", 
          "https://doi.org/10.1134/s0036024409040128"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1140/epjd/e2016-70084-x", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1047670822", 
          "https://doi.org/10.1140/epjd/e2016-70084-x"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1134/s0965544119010067", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1113476251", 
          "https://doi.org/10.1134/s0965544119010067"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1134/s0965544111020095", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1048540725", 
          "https://doi.org/10.1134/s0965544111020095"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1134/s0012501615070015", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1033996104", 
          "https://doi.org/10.1134/s0012501615070015"
        ], 
        "type": "CreativeWork"
      }
    ], 
    "datePublished": "2020-09-24", 
    "datePublishedReg": "2020-09-24", 
    "description": "The mechanism of interaction of adamantane with propylene has been studied by quantum-chemical calculations within the density functional theory (DFT). It has been shown that the main products of adamantane alkylation with propylene in the presence of acid catalysts are hydrocarbons with unbranched (normal-chain) substituents, 1-n-propyl- and 1-n-propenyladamantanes. The main stages of adamantane alkylation and the geometric and electronic structures of the intermediates have been determined. The thermodynamic characteristics of the studied adamantanes have been found, and the mechanisms of individual steps of their transformations have been proposed. The obtained data make it possible to control the process of preparation of substituted adamantanes with a defined structure that are of interest for the development of efficient energy-rich materials, high-density fuels, and thermally stable polymers.", 
    "genre": "article", 
    "id": "sg:pub.10.1134/s0965544120090042", 
    "isAccessibleForFree": false, 
    "isPartOf": [
      {
        "id": "sg:journal.1136087", 
        "issn": [
          "0965-5441", 
          "1555-6239"
        ], 
        "name": "Petroleum Chemistry", 
        "publisher": "Pleiades Publishing", 
        "type": "Periodical"
      }, 
      {
        "issueNumber": "9", 
        "type": "PublicationIssue"
      }, 
      {
        "type": "PublicationVolume", 
        "volumeNumber": "60"
      }
    ], 
    "keywords": [
      "quantum chemical calculations", 
      "density functional theory", 
      "stable polymers", 
      "acid catalyst", 
      "catalytic alkylation", 
      "electronic structure", 
      "functional theory", 
      "mechanism of interaction", 
      "high-density fuels", 
      "adamantane", 
      "main product", 
      "alkylation", 
      "energy-rich material", 
      "propylene", 
      "process of preparation", 
      "thermodynamic characteristics", 
      "individual steps", 
      "catalyst", 
      "polymers", 
      "substituents", 
      "intermediates", 
      "calculations", 
      "structure", 
      "hydrocarbons", 
      "preparation", 
      "experimental data", 
      "materials", 
      "products", 
      "fuel", 
      "interaction", 
      "mechanism", 
      "presence", 
      "step", 
      "transformation", 
      "process", 
      "interest", 
      "characteristics", 
      "development", 
      "theory", 
      "main stages", 
      "data", 
      "stage"
    ], 
    "name": "Catalytic Alkylation of Adamantane with Propylene: Quantum-Chemical Calculations and Experimental Data", 
    "pagination": "1033-1042", 
    "productId": [
      {
        "name": "dimensions_id", 
        "type": "PropertyValue", 
        "value": [
          "pub.1131165084"
        ]
      }, 
      {
        "name": "doi", 
        "type": "PropertyValue", 
        "value": [
          "10.1134/s0965544120090042"
        ]
      }
    ], 
    "sameAs": [
      "https://doi.org/10.1134/s0965544120090042", 
      "https://app.dimensions.ai/details/publication/pub.1131165084"
    ], 
    "sdDataset": "articles", 
    "sdDatePublished": "2022-09-02T16:04", 
    "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_844.jsonl", 
    "type": "ScholarlyArticle", 
    "url": "https://doi.org/10.1134/s0965544120090042"
  }
]
 

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.10.1134/s0965544120090042'

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

curl -H 'Accept: application/n-triples' 'https://scigraph.springernature.com/pub.10.1134/s0965544120090042'

Turtle is a human-readable linked data format.

curl -H 'Accept: text/turtle' 'https://scigraph.springernature.com/pub.10.1134/s0965544120090042'

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

curl -H 'Accept: application/rdf+xml' 'https://scigraph.springernature.com/pub.10.1134/s0965544120090042'


 

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

154 TRIPLES      21 PREDICATES      71 URIs      58 LITERALS      6 BLANK NODES

Subject Predicate Object
1 sg:pub.10.1134/s0965544120090042 schema:about anzsrc-for:09
2 anzsrc-for:0904
3 schema:author N474f8c2c0f764810b713e039c9ddab54
4 schema:citation sg:pub.10.1134/s0012501615070015
5 sg:pub.10.1134/s0036024409040128
6 sg:pub.10.1134/s0965544111020095
7 sg:pub.10.1134/s0965544119010067
8 sg:pub.10.1140/epjd/e2016-70084-x
9 schema:datePublished 2020-09-24
10 schema:datePublishedReg 2020-09-24
11 schema:description The mechanism of interaction of adamantane with propylene has been studied by quantum-chemical calculations within the density functional theory (DFT). It has been shown that the main products of adamantane alkylation with propylene in the presence of acid catalysts are hydrocarbons with unbranched (normal-chain) substituents, 1-n-propyl- and 1-n-propenyladamantanes. The main stages of adamantane alkylation and the geometric and electronic structures of the intermediates have been determined. The thermodynamic characteristics of the studied adamantanes have been found, and the mechanisms of individual steps of their transformations have been proposed. The obtained data make it possible to control the process of preparation of substituted adamantanes with a defined structure that are of interest for the development of efficient energy-rich materials, high-density fuels, and thermally stable polymers.
12 schema:genre article
13 schema:isAccessibleForFree false
14 schema:isPartOf N5f62dce0efcc4a44bdf9f1de0e9565c8
15 N637fca021ed5400e82a0f5f0056429b6
16 sg:journal.1136087
17 schema:keywords acid catalyst
18 adamantane
19 alkylation
20 calculations
21 catalyst
22 catalytic alkylation
23 characteristics
24 data
25 density functional theory
26 development
27 electronic structure
28 energy-rich material
29 experimental data
30 fuel
31 functional theory
32 high-density fuels
33 hydrocarbons
34 individual steps
35 interaction
36 interest
37 intermediates
38 main product
39 main stages
40 materials
41 mechanism
42 mechanism of interaction
43 polymers
44 preparation
45 presence
46 process
47 process of preparation
48 products
49 propylene
50 quantum chemical calculations
51 stable polymers
52 stage
53 step
54 structure
55 substituents
56 theory
57 thermodynamic characteristics
58 transformation
59 schema:name Catalytic Alkylation of Adamantane with Propylene: Quantum-Chemical Calculations and Experimental Data
60 schema:pagination 1033-1042
61 schema:productId N10df776928334c2f82745fc63a796d45
62 Nb190620e65a74c889358e44620f51587
63 schema:sameAs https://app.dimensions.ai/details/publication/pub.1131165084
64 https://doi.org/10.1134/s0965544120090042
65 schema:sdDatePublished 2022-09-02T16:04
66 schema:sdLicense https://scigraph.springernature.com/explorer/license/
67 schema:sdPublisher Ne8addf3befff4f4eb3817a504c7d0636
68 schema:url https://doi.org/10.1134/s0965544120090042
69 sgo:license sg:explorer/license/
70 sgo:sdDataset articles
71 rdf:type schema:ScholarlyArticle
72 N10df776928334c2f82745fc63a796d45 schema:name doi
73 schema:value 10.1134/s0965544120090042
74 rdf:type schema:PropertyValue
75 N474f8c2c0f764810b713e039c9ddab54 rdf:first sg:person.016257753023.51
76 rdf:rest Ndb7291e7d22b45a4b5805bb0071a2889
77 N5f62dce0efcc4a44bdf9f1de0e9565c8 schema:issueNumber 9
78 rdf:type schema:PublicationIssue
79 N637fca021ed5400e82a0f5f0056429b6 schema:volumeNumber 60
80 rdf:type schema:PublicationVolume
81 N7d4f90d1334346dc81cacaaaa6faa4c8 rdf:first sg:person.0660661105.73
82 rdf:rest Ned0e9d022dd34588a52bcbac725937aa
83 Nb190620e65a74c889358e44620f51587 schema:name dimensions_id
84 schema:value pub.1131165084
85 rdf:type schema:PropertyValue
86 Ndb7291e7d22b45a4b5805bb0071a2889 rdf:first sg:person.010556101055.21
87 rdf:rest Ne3120c88896e48b7b6f9694422d2960c
88 Ne3120c88896e48b7b6f9694422d2960c rdf:first sg:person.07447324145.05
89 rdf:rest N7d4f90d1334346dc81cacaaaa6faa4c8
90 Ne8addf3befff4f4eb3817a504c7d0636 schema:name Springer Nature - SN SciGraph project
91 rdf:type schema:Organization
92 Ned0e9d022dd34588a52bcbac725937aa rdf:first sg:person.010152473757.39
93 rdf:rest rdf:nil
94 anzsrc-for:09 schema:inDefinedTermSet anzsrc-for:
95 schema:name Engineering
96 rdf:type schema:DefinedTerm
97 anzsrc-for:0904 schema:inDefinedTermSet anzsrc-for:
98 schema:name Chemical Engineering
99 rdf:type schema:DefinedTerm
100 sg:journal.1136087 schema:issn 0965-5441
101 1555-6239
102 schema:name Petroleum Chemistry
103 schema:publisher Pleiades Publishing
104 rdf:type schema:Periodical
105 sg:person.010152473757.39 schema:affiliation grid-institutes:grid.77642.30
106 schema:familyName Cherednichenko
107 schema:givenName A. G.
108 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.010152473757.39
109 rdf:type schema:Person
110 sg:person.010556101055.21 schema:affiliation grid-institutes:grid.77642.30
111 schema:familyName Safir
112 schema:givenName R. E.
113 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.010556101055.21
114 rdf:type schema:Person
115 sg:person.016257753023.51 schema:affiliation grid-institutes:grid.77642.30
116 schema:familyName Baranov
117 schema:givenName N. I.
118 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.016257753023.51
119 rdf:type schema:Person
120 sg:person.0660661105.73 schema:affiliation grid-institutes:grid.418949.9
121 schema:familyName Bozhenko
122 schema:givenName K. V.
123 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0660661105.73
124 rdf:type schema:Person
125 sg:person.07447324145.05 schema:affiliation grid-institutes:grid.423490.8
126 schema:familyName Bagrii
127 schema:givenName E. I.
128 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.07447324145.05
129 rdf:type schema:Person
130 sg:pub.10.1134/s0012501615070015 schema:sameAs https://app.dimensions.ai/details/publication/pub.1033996104
131 https://doi.org/10.1134/s0012501615070015
132 rdf:type schema:CreativeWork
133 sg:pub.10.1134/s0036024409040128 schema:sameAs https://app.dimensions.ai/details/publication/pub.1043847140
134 https://doi.org/10.1134/s0036024409040128
135 rdf:type schema:CreativeWork
136 sg:pub.10.1134/s0965544111020095 schema:sameAs https://app.dimensions.ai/details/publication/pub.1048540725
137 https://doi.org/10.1134/s0965544111020095
138 rdf:type schema:CreativeWork
139 sg:pub.10.1134/s0965544119010067 schema:sameAs https://app.dimensions.ai/details/publication/pub.1113476251
140 https://doi.org/10.1134/s0965544119010067
141 rdf:type schema:CreativeWork
142 sg:pub.10.1140/epjd/e2016-70084-x schema:sameAs https://app.dimensions.ai/details/publication/pub.1047670822
143 https://doi.org/10.1140/epjd/e2016-70084-x
144 rdf:type schema:CreativeWork
145 grid-institutes:grid.418949.9 schema:alternateName Institute of Problems of Chemical Physics, Russian Academy of Sciences, 142432, Chernogolovka, Moscow oblast, Russia
146 schema:name Institute of Problems of Chemical Physics, Russian Academy of Sciences, 142432, Chernogolovka, Moscow oblast, Russia
147 Peoples’ Friendship University of Russia, 117198, Moscow, Russia
148 rdf:type schema:Organization
149 grid-institutes:grid.423490.8 schema:alternateName Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences, 119991, Moscow, Russia
150 schema:name Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences, 119991, Moscow, Russia
151 rdf:type schema:Organization
152 grid-institutes:grid.77642.30 schema:alternateName Peoples’ Friendship University of Russia, 117198, Moscow, Russia
153 schema:name Peoples’ Friendship University of Russia, 117198, Moscow, Russia
154 rdf:type schema:Organization
 




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


...