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A Quantum Chemical Study of the Acidity of Acetylene and 1,2-Dihydrobuckminsterfullerene Derivatives
DFT PBE0/cc-pVDZ method and the polarizable continuum model were used to determine p K a values for buckminsterfullerene-acetylene hybrids C 60 HCCH, C 60 HCN, tert-butylacetylene, and propyne relative to tert -BuC 60 H in a vacuum, carbon disulfide, tetrahydrofuran, and dimethyl sulfoxide. The ener...
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| Published in: | Journal of structural chemistry 2018, Vol.59 (1), p.43-46 |
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| Main Authors: | , , |
| Format: | Article |
| Language: | English |
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| cites | cdi_FETCH-LOGICAL-c316t-a95df3221decaa4e5261b2fc790cdc41fa65b147c7976a221ad54527e70d6c3b3 |
| container_end_page | 46 |
| container_issue | 1 |
| container_start_page | 43 |
| container_title | Journal of structural chemistry |
| container_volume | 59 |
| creator | Makarova, M. V. Semenov, S. G. Kostikov, R. R. |
| description | DFT PBE0/cc-pVDZ method and the polarizable continuum model were used to determine p
K
a
values for buckminsterfullerene-acetylene hybrids C
60
HCCH, C
60
HCN, tert-butylacetylene, and propyne relative to
tert
-BuC
60
H in a vacuum, carbon disulfide, tetrahydrofuran, and dimethyl sulfoxide. The energies of the СH-acid molecule and the carbanion (fulleride- or acetylide anion) were calculated using the same number of Gaussian orbitals. The surfaces of cavities formed by molecules and anions in a solvent are composed of spheres encompassing both atomic nuclei and lone electron pairs. An additional sphere excludes the solvent from the inner cavity of the fullerene. |
| doi_str_mv | 10.1134/S0022476618010079 |
| format | article |
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K
a
values for buckminsterfullerene-acetylene hybrids C
60
HCCH, C
60
HCN, tert-butylacetylene, and propyne relative to
tert
-BuC
60
H in a vacuum, carbon disulfide, tetrahydrofuran, and dimethyl sulfoxide. The energies of the СH-acid molecule and the carbanion (fulleride- or acetylide anion) were calculated using the same number of Gaussian orbitals. The surfaces of cavities formed by molecules and anions in a solvent are composed of spheres encompassing both atomic nuclei and lone electron pairs. An additional sphere excludes the solvent from the inner cavity of the fullerene.</description><identifier>ISSN: 0022-4766</identifier><identifier>EISSN: 1573-8779</identifier><identifier>DOI: 10.1134/S0022476618010079</identifier><language>eng</language><publisher>Moscow: Pleiades Publishing</publisher><subject>Acetylene ; Anions ; Atomic ; Atomic/Molecular Structure and Spectra ; Buckminsterfullerene ; Carbon disulfide ; Chemistry ; Chemistry and Materials Science ; Computational chemistry ; Continuum modeling ; Dimethyl sulfoxide ; Holes ; Inorganic Chemistry ; Molecular ; Nuclei (nuclear physics) ; Optical and Plasma Physics ; Physical Chemistry ; Quantum chemistry ; Solid State Physics ; Solvation ; Tetrahydrofuran</subject><ispartof>Journal of structural chemistry, 2018, Vol.59 (1), p.43-46</ispartof><rights>Pleiades Publishing, Ltd. 2018</rights><rights>Copyright Springer Science & Business Media 2018</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c316t-a95df3221decaa4e5261b2fc790cdc41fa65b147c7976a221ad54527e70d6c3b3</citedby><cites>FETCH-LOGICAL-c316t-a95df3221decaa4e5261b2fc790cdc41fa65b147c7976a221ad54527e70d6c3b3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Makarova, M. V.</creatorcontrib><creatorcontrib>Semenov, S. G.</creatorcontrib><creatorcontrib>Kostikov, R. R.</creatorcontrib><title>A Quantum Chemical Study of the Acidity of Acetylene and 1,2-Dihydrobuckminsterfullerene Derivatives</title><title>Journal of structural chemistry</title><addtitle>J Struct Chem</addtitle><description>DFT PBE0/cc-pVDZ method and the polarizable continuum model were used to determine p
K
a
values for buckminsterfullerene-acetylene hybrids C
60
HCCH, C
60
HCN, tert-butylacetylene, and propyne relative to
tert
-BuC
60
H in a vacuum, carbon disulfide, tetrahydrofuran, and dimethyl sulfoxide. The energies of the СH-acid molecule and the carbanion (fulleride- or acetylide anion) were calculated using the same number of Gaussian orbitals. The surfaces of cavities formed by molecules and anions in a solvent are composed of spheres encompassing both atomic nuclei and lone electron pairs. An additional sphere excludes the solvent from the inner cavity of the fullerene.</description><subject>Acetylene</subject><subject>Anions</subject><subject>Atomic</subject><subject>Atomic/Molecular Structure and Spectra</subject><subject>Buckminsterfullerene</subject><subject>Carbon disulfide</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Computational chemistry</subject><subject>Continuum modeling</subject><subject>Dimethyl sulfoxide</subject><subject>Holes</subject><subject>Inorganic Chemistry</subject><subject>Molecular</subject><subject>Nuclei (nuclear physics)</subject><subject>Optical and Plasma Physics</subject><subject>Physical Chemistry</subject><subject>Quantum chemistry</subject><subject>Solid State Physics</subject><subject>Solvation</subject><subject>Tetrahydrofuran</subject><issn>0022-4766</issn><issn>1573-8779</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNp1kEtLxDAUhYMoOI7-AHcBt1aTNE3aZZnxBQMio-uSJrdOxj7GJB3ov7d1BBfi6nLv-c65cBC6pOSG0pjfrglhjEshaEooITI7QjOayDhKpcyO0WySo0k_RWfebwkhWZqJGTI5fulVG_oGLzbQWK1qvA69GXBX4bABnGtrbPhecw1hqKEFrFqD6TWLlnYzGNeVvf5obOsDuKqva3ATswRn9yrYPfhzdFKp2sPFz5yjt_u718VjtHp-eFrkq0jHVIRIZYmpYsaoAa0Uh4QJWrJKy4xoozmtlEhKyuV4kEKNnDIJT5gESYzQcRnP0dUhd-e6zx58KLZd79rxZcEI5QnlGUlHih4o7TrvHVTFztlGuaGgpJjKLP6UOXrYweNHtn0H95v8v-kL0rl2LA</recordid><startdate>2018</startdate><enddate>2018</enddate><creator>Makarova, M. V.</creator><creator>Semenov, S. G.</creator><creator>Kostikov, R. R.</creator><general>Pleiades Publishing</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>2018</creationdate><title>A Quantum Chemical Study of the Acidity of Acetylene and 1,2-Dihydrobuckminsterfullerene Derivatives</title><author>Makarova, M. V. ; Semenov, S. G. ; Kostikov, R. R.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c316t-a95df3221decaa4e5261b2fc790cdc41fa65b147c7976a221ad54527e70d6c3b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Acetylene</topic><topic>Anions</topic><topic>Atomic</topic><topic>Atomic/Molecular Structure and Spectra</topic><topic>Buckminsterfullerene</topic><topic>Carbon disulfide</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Computational chemistry</topic><topic>Continuum modeling</topic><topic>Dimethyl sulfoxide</topic><topic>Holes</topic><topic>Inorganic Chemistry</topic><topic>Molecular</topic><topic>Nuclei (nuclear physics)</topic><topic>Optical and Plasma Physics</topic><topic>Physical Chemistry</topic><topic>Quantum chemistry</topic><topic>Solid State Physics</topic><topic>Solvation</topic><topic>Tetrahydrofuran</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Makarova, M. V.</creatorcontrib><creatorcontrib>Semenov, S. G.</creatorcontrib><creatorcontrib>Kostikov, R. R.</creatorcontrib><collection>CrossRef</collection><jtitle>Journal of structural chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Makarova, M. V.</au><au>Semenov, S. G.</au><au>Kostikov, R. R.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>A Quantum Chemical Study of the Acidity of Acetylene and 1,2-Dihydrobuckminsterfullerene Derivatives</atitle><jtitle>Journal of structural chemistry</jtitle><stitle>J Struct Chem</stitle><date>2018</date><risdate>2018</risdate><volume>59</volume><issue>1</issue><spage>43</spage><epage>46</epage><pages>43-46</pages><issn>0022-4766</issn><eissn>1573-8779</eissn><abstract>DFT PBE0/cc-pVDZ method and the polarizable continuum model were used to determine p
K
a
values for buckminsterfullerene-acetylene hybrids C
60
HCCH, C
60
HCN, tert-butylacetylene, and propyne relative to
tert
-BuC
60
H in a vacuum, carbon disulfide, tetrahydrofuran, and dimethyl sulfoxide. The energies of the СH-acid molecule and the carbanion (fulleride- or acetylide anion) were calculated using the same number of Gaussian orbitals. The surfaces of cavities formed by molecules and anions in a solvent are composed of spheres encompassing both atomic nuclei and lone electron pairs. An additional sphere excludes the solvent from the inner cavity of the fullerene.</abstract><cop>Moscow</cop><pub>Pleiades Publishing</pub><doi>10.1134/S0022476618010079</doi><tpages>4</tpages></addata></record> |
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| ispartof | Journal of structural chemistry, 2018, Vol.59 (1), p.43-46 |
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| language | eng |
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| source | Springer Link |
| subjects | Acetylene Anions Atomic Atomic/Molecular Structure and Spectra Buckminsterfullerene Carbon disulfide Chemistry Chemistry and Materials Science Computational chemistry Continuum modeling Dimethyl sulfoxide Holes Inorganic Chemistry Molecular Nuclei (nuclear physics) Optical and Plasma Physics Physical Chemistry Quantum chemistry Solid State Physics Solvation Tetrahydrofuran |
| title | A Quantum Chemical Study of the Acidity of Acetylene and 1,2-Dihydrobuckminsterfullerene Derivatives |
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