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Cyclo[18]carbon: Insight into Electronic Structure, Aromaticity, and Surface Coupling
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Bohdan Khmelnytsky Natl Univ, Dept Chem & Nanomat Sci, UA-18031 Cherkassy, Ukraine.ORCID iD: 0000-0002-0716-3385
Natl Res Tomsk Polytech Univ, Res Sch Chem & Appl Biomed Sci, Lenin Ave 30, Tomsk 634050, Russia.;Univ Helsinki, Fac Sci, Dept Chem, FIN-00014 Helsinki, Finland..ORCID iD: 0000-0002-2088-2608
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Siberian Fed Univ, Div Theoret Phys & Wave Phenomena, 79 Svobodniy Av, Krasnoyarsk 660041, Russia.ORCID iD: 0000-0002-9371-6213
Univ Helsinki, Fac Sci, Dept Chem, FIN-00014 Helsinki, Finland..
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2019 (English)In: Journal of Physical Chemistry Letters, ISSN 1948-7185, E-ISSN 1948-7185, Vol. 10, no 21, p. 6701-6705Article in journal (Refereed) Published
Abstract [en]

Cyclo[18]carbon (C-18) is studied computationally at the density functional theory (DFT) and ab initio levels to obtain insight into its electronic structure, aromaticity, and adsorption properties on a NaCl surface. DFT functionals with a small amount of Hartree-Fock exchange fail to determine the experimentally observed polyyne molecular structure, revealing a cumulene-type geometry. Exchange-correlation functionals with a large amount of Hartree-Fock exchange as well as ab initio CASSCF calculations yield the polyyne structure as the ground state and the cumulene structure as a transition state between the two inverted polyyne structures through a Kekule distortion. The polyyne and the cumulene structures are found to be doubly Huckel aromatic. The calculated adsorption energy of cyclo[18]carbon on the NaCl surface is small (37 meV/C) and almost the same for both structures, implying that the surface does not stabilize a particular geometry.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2019. Vol. 10, no 21, p. 6701-6705
National Category
Theoretical Chemistry
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URN: urn:nbn:se:kth:diva-264886DOI: 10.1021/acs.jpclett.9b02815ISI: 000495805100038PubMedID: 31609631Scopus ID: 2-s2.0-85073878759OAI: oai:DiVA.org:kth-264886DiVA, id: diva2:1380158
Note

QC 20191218

Available from: 2019-12-18 Created: 2019-12-18 Last updated: 2019-12-18Bibliographically approved

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Baryshnikov, Gleb V.Ågren, Hans

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