Modeling complexes of H 2 molecules in fullerenes
Molecular mechanics calculations indicate that the closure, with the preservation of two H 2 guests inside C 70 host, of the recently synthesized fullerene complex having the cage with a hole, can prove very difficult. C 76 of D 2 symmetry seems to be the smallest fullerene for which the endohedral...
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| Published in | Chemical physics letters Vol. 410; no. 1; pp. 39 - 41 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier B.V
10.07.2005
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| Online Access | Get full text |
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| Summary: | Molecular mechanics calculations indicate that the closure, with the preservation of two H
2 guests inside C
70 host, of the recently synthesized fullerene complex having the cage with a hole, can prove very difficult. C
76 of D
2 symmetry seems to be the smallest fullerene for which the endohedral complex with two guest molecules can be obtained while that with three guests must be larger than C
80. These results and the analysis of spatial relationships for the recently published semiempirical quantum calculations for 24H
2@C
60 cast doubts in the reliability of low level quantum calculations for supramolecular systems. |
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| ISSN: | 0009-2614 1873-4448 |
| DOI: | 10.1016/j.cplett.2005.05.038 |