Infrared fingerprints of nine C[sub 82] isomers. A semiempirical prediction

Journal Article · Thu Dec 23 04:00:00 EST 1993 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100153a026· OSTI ID:5066329

Orlandi, G; Zerbetto, F ^[1]; Fowler, P W ^[2]

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1. Universita di Bologna (Italy)
2. Univ. of Exeter (United Kingdom)

We use a combination of the quantum chemical force field for [pi] electrons (QCFF/PI) method and the modified neglect of differential overlap-parametrization method 3 (MNDO-PM3) to predict some properties of the nine isomers of C[sub 82] that satisfy the isolated pentagon rule. All the structural parameters are optimized with both methods. The two calculations furnish a coherent picture for the relative stabilities, energy ordering, and energy differences among the nine clusters. A C[sub 2] isomer is the most stable while the two C[sub 30] isomers are the least stable. The two methods also agree in the energy trends of the HOMOs and LUMOs. The nine C[sub 82] molecules have HOMOs at higher energies and LUMOs at lower energies than C[sub 60] and C[sub 70]. On a qualitative basis, they are therefore better electron donors and better electron acceptors. The HOMO-LUMO energy gap is smaller for the less stable species, with the energy of the LUMO more strongly affected upon changing the isomer. In an effort to contribute to the identification of the different isomers, we predict the infrared spectra of all nine molecules by a combination of the QCFF/PI force fields and MNDO-PM3 derivatives of the dipole moments. 27 refs., 10 figs., 1 tab.

• OSTI ID: 5066329
• Journal Information: Journal of Physical Chemistry; (United States), Journal Name: Journal of Physical Chemistry; (United States) Vol. 97:51; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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400201* -- Chemical & Physicochemical Properties
662100 -- General Theory of Particles & Fields-- (1992-)
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
99 GENERAL AND MISCELLANEOUS
990200 -- Mathematics & Computers
CARBON
COMPILED DATA
DATA
ELECTRON TRANSFER
ELEMENTS
FIELD THEORIES
FULLERENES
INFORMATION
INFRARED SPECTRA
ISOMERS
MATHEMATICAL MODELS
NONMETALS
NUMERICAL DATA
QUANTUM FIELD THEORY
SPECTRA