ISSN:
0020-7608
Keywords:
fullerene derivatives
;
C28 cluster molecule
;
C28X4 (X=F, Cl, Br, and I)
;
PM3 semiempirical molecular orbital method
;
1,3,5,7-tetrahaloadamantane
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Based on the basic theory of C28 cluster molecule proven by H. W. Kroto and the research findings of C28's derivative such as Ti@C28* and Mg@C28, proven by T. Guo, B. I. Dunlap, O. D. Haberlen, and others, we examine the two series fullerene derivatives, C28H4 and C28X4 cluster molecules, which are formed by the skeleton of C28 cluster molecule. In this work, we not only prove that C28 cluster molecule belongs to the Td symmetry structure and its ground state is 5A2 open-shell with four unpaired electrons, but also find that C28 can easily react with single valence electron atoms, like hydrogen atom and halogen atoms, to be formed to stable fullerene derivatives, C28H4 and C28X4 cluster molecules (X=F, Cl, Br, I). The PM3 semiempirical molecular orbital method from G94W and Hyperchem program packages were applied very well in these fullerene derivatives. According to the results presented herein, we obtain the structures of geometrical optimization, ionization potential energy gap, heat of formation, atomization energy, and vibration frequency data of the C28H4 and C28X4 cluster molecules. The above calculation data confirm that these unknown fullerene derivatives are stable molecules; the stable behavior resembles the 1,3,5,7-tetrahaloadamantane molecules. It is quite possible that they can be synthesized experimentally in the near future. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 187-197, 1998
Additional Material:
9 Ill.
Type of Medium:
Electronic Resource
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