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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. March 2004, Volume 3, Number 3, 134-142 |
Cubanoids: Computer-Aided Molecular Design of Compact Hydrocarbons
Constructed by Assembling Cubane Units
Fabio Pichierri
Internet Electron. J. Mol. Des. 2004, 3, 134-142
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Abstract:
Except for percubyl-cubane, whose structure has been predicted
some time ago, there exists a structural gap in the number of
compact hydrocarbon molecules that may be thought to exist
between the discrete cubane molecule and bulk supercubane. In
this paper we have designed a novel series of molecules which are
constructed by assembling discrete numbers of C8 units. Their
corresponding molecular and electronic structures along with their
harmonic normal modes of vibration have been analyzed with the
aid of quantum chemical calculations. Semiempirical (PM5)
quantum chemical calculations were employed for the geometry
optimizations. Single-point calculations with the HF/3-21G
method were subsequently performed to check the orbital energies.
Six novel hydrocarbon structures have been designed and their
stabilities assessed with the aid of quantum chemical calculations.
No imaginary vibrational frequency has been found for any of
these molecules. The structural gap between the discrete cubane
molecule and bulk supercubane has been filled by designing a
series of novel, compact and stable hydrocarbons. We shall call
them cubanoids.
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