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Computational studies on $C_{36}$ and its dimer

Jagadeesh, Mavinahalli N and Chandrasekhar, Jayaraman (1999) Computational studies on $C_{36}$ and its dimer. In: Chemical Physics Letters, 305 (3-4). pp. 298-302.

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The energetics of three competing low-energy isomers of C-36 (D-6h, D-2d and C-2v forms) in their singlet and triplet states were computed at the AM1, HF/3-21G, HF/6-31G* and B3LYP/6-31G* levels. The most stable structure is predicted to be the D-6h isomer with a triplet ground state of (3)A(2u) symmetry. This electronic structure can account for the 'covalent' interactions noted in solid C-36. The dimeric structure with D-2h symmetry was optimized using the AM1 and HF/3-21G methods. Dimerization is calculated to be energetically favorable. Important changes expected due to dimerization in the vibrational and electronic spectra are pointed out.

Item Type: Journal Article
Publication: Chemical Physics Letters
Publisher: Elsevier Science BV
Additional Information: Copyright of this article belongs to Elsevier Science B.V.
Department/Centre: Division of Chemical Sciences > Organic Chemistry
Date Deposited: 02 Mar 2009 08:55
Last Modified: 19 Sep 2010 05:00
URI: http://eprints.iisc.ac.in/id/eprint/18243

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