Magnetic Behaviour of Transition Metal Complexes with Functionalized Chiral and C60-Filled Nanotubes as Bridging Ligands: A Theoretical Study
Abstract
:1. Introduction
2. Results and Discussion
2.1. Metal Systems with Chiral Nanotubes
Chirality | Transport | Diameter | d(Fe···Fe) | Jcalc |
---|---|---|---|---|
(7,6) | SC | 8.82 | 25.4, 25.9 | +17.2, +19.3 |
(8,2) | M | 7.18 | 31.1, 32.4 | +9.0, +11.0 |
(8,4) | SC | 8.29 | 25.9, 25.6 | −230, −260 |
(8,5) | M | 8.89 | 25.7, 26.2 | +21.3, +28.6 |
(9,8) | SC | 11.53 | 38.8 | +6.1 |
(10,7) | M | 11.59 | 40.2, 26.7 | +94.8, +13.6 |
(10,10) | M | 13.56 | 40.91 | −17.6 |
(11,6) | SC | 11.69 | 40.2 | +11.7 |
(11,7) | SC | 12.30 | 40.1 | −150 |
(12,6) | M | 12.43 | 38.8 | −22.0 |
(12,10) | SC | 14.94 | 47.51 | −199 |
2.2. Systems Based on Peapods
Chirality | Transport | Diameter | d(Fe···Fe) | Jnano | Jpeapod | Einter |
---|---|---|---|---|---|---|
(9,8) | SC | 11.53 | 38.8 | +6.1 | +18.2 | 58.9 |
(10,7) | SC | 11.59 | 40.2 | +94.8 | +15.4 | 52.9 |
(11,6) | SC | 11.69 | 40.2 | +11.7 | +7.0 | 44.0 |
(11,7) | SC | 12.30 | 40.1 | −150 | −143 | 13.8 |
(12,6) | M | 12.43 | 38.8 | −22.0 | −33.9 | 10.3 |
(10,10) | M | 13.56 | 40.91 | −17.6 | +43 | −1.9 |
(12,10) | SC | 14.94 | 47.51 | −199 | −182 | −2.0 |
3. Computational Details
4. Conclusions
Supplementary Materials
Acknowledgments
Author Contributions
Conflicts of Interest
References
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Gómez-Coca, S.; Ruiz, E. Magnetic Behaviour of Transition Metal Complexes with Functionalized Chiral and C60-Filled Nanotubes as Bridging Ligands: A Theoretical Study. Magnetochemistry 2015, 1, 62-71. https://doi.org/10.3390/magnetochemistry1010062
Gómez-Coca S, Ruiz E. Magnetic Behaviour of Transition Metal Complexes with Functionalized Chiral and C60-Filled Nanotubes as Bridging Ligands: A Theoretical Study. Magnetochemistry. 2015; 1(1):62-71. https://doi.org/10.3390/magnetochemistry1010062
Chicago/Turabian StyleGómez-Coca, Silvia, and Eliseo Ruiz. 2015. "Magnetic Behaviour of Transition Metal Complexes with Functionalized Chiral and C60-Filled Nanotubes as Bridging Ligands: A Theoretical Study" Magnetochemistry 1, no. 1: 62-71. https://doi.org/10.3390/magnetochemistry1010062