Experimental and theoretical study of the infrared, Raman, and electronic spectra of two isomers of C{sub 78} of C{sub 2v} Symmetry

Journal Article · Thu Aug 01 04:00:00 EDT 1996 · Journal of Physical Chemistry

DOI:https://doi.org/10.1021/jp9602282· OSTI ID:380911

Benz, M; Kapps, M M; Michel, R H ^[1]; Fanti, M; Orlandi, G; Zerbetto, F ^[2]; Fowler, P W ^[3]; Fuchs, D ^[4]; Lehner, C ^[5]

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1. Institut fuer Physikalische Chemie und Electrochemie der Universitaet Karlsruhe (Germany)
2. Universita degli Studi di Bologna (Italy)
3. Univ. of Exeter (United Kingdom)
4. Institut fuer Nukleare Festkoerperphysik, Karlsruhe (Germany)
5. Bruker Analytische Messtechnik, Karlsruhe (Germany)

The two C{sub 2v} isomers of C{sub 78} that satisfy the isolated-pentagon rule have been separated and studied by infrared, Raman (1064 nm excitation), and electronic spectroscopies backed up by semiempirical quantum chemical calculations. The structures have, respectively, 21 and 22 inequivalent atoms. The interplay between experiment and theory affords insight into the electronic and vibrational properties of the two molecules. In particular, through the comparison of the Raman and electronic spectra with their simulations, it is shown that the Raman spectra of the two isomers are different in nature. The spectrum of the isomer with 22 inequivalent atoms displays some preresonant character, while the spectrum of the other isomer does not. It is concluded that the properties of higher fullerenes must be treated on an individual basis, even when they share the same number of atoms and symmetry. 28 refs., 6 figs., 6 tabs.

• OSTI ID: 380911
• Journal Information: Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 32 Vol. 100; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
40 CHEMISTRY
ELECTRON SPECTRA
EXPERIMENTAL DATA
FULLERENES
INFRARED SPECTRA
ISOMERS
RAMAN SPECTRA
STRUCTURAL CHEMICAL ANALYSIS