umu.sePublications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
CH center dot center dot center dot pi and pi center dot center dot center dot pi interaction in benzene-acetylene clusters
Umeå University, Faculty of Science and Technology, Department of Chemistry.
2013 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 557, 59-65 p.Article in journal (Refereed) Published
Abstract [en]

Ab initio calculations at the MP2/aug-cc-pVXZ (where, X = D, T and Q) and CCSD(T)/aug-cc-pVDZ levels of theory and certain density functional theoretic calculations were carried out for different configurations of benzene-acetylene clusters. The interaction energy was estimated at the CCSD(T)/CBS limit. For the 1:1 complex, the T-shaped geometry (C-6v symmetry) was found to be the most stable (-2.72 kcal/mol) and the pi center dot center dot center dot pi stacked structure was the least stable (-0.58 kcal/mol). For the 1:2 complex, the ring-shaped (-5.87 kcal/mol) and the double T-shaped (-5.23 kcal/mol) geometries were found to be the most stable and the second most stable, respectively.

Place, publisher, year, edition, pages
Elsevier, 2013. Vol. 557, 59-65 p.
National Category
Chemical Sciences Physical Sciences
Identifiers
URN: urn:nbn:se:umu:diva-67039DOI: 10.1016/j.cplett.2012.12.027ISI: 000314624300011OAI: oai:DiVA.org:umu-67039DiVA: diva2:611351
Available from: 2013-03-15 Created: 2013-03-12 Last updated: 2017-12-06Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Mishra, Brijesh Kumar

Search in DiVA

By author/editor
Mishra, Brijesh Kumar
By organisation
Department of Chemistry
In the same journal
Chemical Physics Letters
Chemical SciencesPhysical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 67 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf