Computational Termochemistry Study of the C80 Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions
Abstract
:1. Introduction
2. Results and Discussion
2.1. Pristine Fullerene
2.2. Endohedral Lanthanum Complexes
3. Experimental
4. Conclusions
Acknowledgements
References and Notes
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Samples Availability: Samples of the compounds are not available from the authors. |
Isomer | ∆H | Rel. energy |
---|---|---|
D2 | −153.75 | 0.0 |
D5d | −152.37 | 3.83 |
C2v | −146.23 | 5.94 |
D3 | −145.26 | 8.76 |
D5h | −144.34 | 11.25 |
Ih | −128.03 | 20.98 |
Isomer | ∆H (kcal/mol) | Rel. energy |
---|---|---|
Ih | 80.82 | 0.0 |
D5h | 118.80 | 11.55 |
C2v | 155.26 | 19.54 |
D3 | 188.40 | 63.27 |
D2 | 209.75 | 88.87 |
D5d | 227.21 | 97.89 |
Isomer | C-La | La-La |
---|---|---|
Ih | 2.470 | 3.710 |
D5h | 2.527 | 3.735 |
C2v | 2.550 | 3.748 |
D3 | 2.561 | 3.928 |
D2 | 2.570 | 4.005 |
D5d | 2.584 | 4.150 |
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Rios, C.; Salcedo, R. Computational Termochemistry Study of the C80 Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions. Molecules 2012, 17, 14588-14601. https://doi.org/10.3390/molecules171214588
Rios C, Salcedo R. Computational Termochemistry Study of the C80 Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions. Molecules. 2012; 17(12):14588-14601. https://doi.org/10.3390/molecules171214588
Chicago/Turabian StyleRios, Citlalli, and Roberto Salcedo. 2012. "Computational Termochemistry Study of the C80 Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions" Molecules 17, no. 12: 14588-14601. https://doi.org/10.3390/molecules171214588