Magnetic Aromaticity of Cycloporphyrin Nanorings
Abstract
:1. Introduction
2. Materials and Methods
3. Results
3.1. From Magnetic Properties to Ring Current Models
3.2. Current Strengths
3.3. Orbital Contributions to the Current
3.4. Off-Axis Shielding
4. Discussion
5. Conclusions
Author Contributions
Funding
Conflicts of Interest
Abbreviations
MDPI | Multidisciplinary Digital Publishing Institute |
au | atomic unit |
CSGT | Continuous set of gauge transformations |
CTOCD | Continuous translation of the origin of the current density |
DFT | Density functional theory |
GIAO | Gauge including atomic orbital |
ICLOC | Infinitely thin circular loop of current |
ICLOC2 | 2 off-plane displaced infinitely thin circular loops of current |
ICLOC2C | 2 concentric coplanar infinitely thin circular loops of current |
NICS | Nucleus-independent chemical shift |
RCM | Ring current model |
TCLOC | Toroidal circular loop of current |
Appendix A
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Ref. [24] | This Work | |||||||||
---|---|---|---|---|---|---|---|---|---|---|
Nanoring | ||||||||||
c-P6 | 44 | 40 | −22.2 | 220,400 | 12.9 | 12.6 | 42.2 | 45.6 | 44.4 | 43.4 |
c-P6 | −16 | −13 | 5.09 | −76,004 | 12.9 | 14.4 | −14.5 | −10.5 | −11.7 | −12.4 |
c-P7 | −42 | −39 | 16.6 | −309,700 | 15.1 | 15.5 | −43.3 | −39.9 | −41 | −41.7 |
c-P7 | 27 | 24 | −12 | 182,690 | 15.1 | 14.5 | 25.5 | 28.8 | 27.7 | 28.0 |
c-P8 | 11 | 39 | −15.8 | 372,880 | 17.2 | 16.8 | 40.1 | 43.3 | 42.2 | 42.5 |
c-P8 | −44 | −115 | 39.1 | −1,030,100 | 17.2 | 17.4 | −110.8 | −107 | −108.3 | −109.5 |
Nanoring | s | |||||||
---|---|---|---|---|---|---|---|---|
c-P6 | −11.76 | 102,712 | 12.9 | 12 | 19.6 | 24.2 | 22.5 | 22.6 |
c-P6 | 0.18 | −22,781 | 12.9 | 29.1 | −4.4 | −0.4 | −0.9 | −2.0 |
c-P7 | 14.48 | −265,969 | 15.1 | 15.4 | −37.1 | −34.7 | −35.6 | −36.1 |
c-P7 | −4.68 | 53,288 | 15.1 | 13.2 | 7.5 | 11.3 | 9.8 | 10.0 |
c-P8 | −20.74 | 481,465 | 17.1 | 16.7 | 52.4 | 56.4 | 55.1 | 55.1 |
c-P8 | 3.24 | −108,744 | 17.1 | 18.9 | −11.8 | −8.8 | −9.7 | −10.1 |
ICLOC | ICLOC2 | ICLOC2C | ICLOC2C* | DFT | |
---|---|---|---|---|---|
(nA T) | −2.17 | −0.835 | 9.9 | 5.7 | 5.7 |
(Å) | 34.66 | 12.64 | 12.66 | 12.63 | 12.15 |
(nA T) | - | −0.835 | −11.77 | −7.7 | −7.7 |
(Å) | - | 12.64 | 14.52 | 15.94 | 13.07 |
z (Å) | - | 13.06 | 0 | 0 | 3.4 |
(nA T) | −2.17 | −1.67 | −1.87 | −2 | −2 |
(10 J T) | −8175 | −839 | −2809 | −3294 | −2278 |
Nanoring | #orb | #orb | |||
---|---|---|---|---|---|
c-P6 | 634 | 46.6 | 634, 633, 628, 625 | 22.3 | 22.6 |
c-P6 | 627,626 | 5.3 | 627, 626, 625, 624, 623, 622 | −2.5 | −2.0 |
c-P7 | 740 | −20 | 740, 739, 736, 733 | −36.1 | −36 |
c-P7 | 739 | 9.9 | 739 | 9.9 | 10.2 |
c-P8 | 846 | 84.3 | 846, 845, 844, 839 | 52 | 55.1 |
c-P8 | 845 | 6.5 | 845, 844, 839, 838, 833, 832 | −9.9 | −10.1 |
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Landi, A.; Summa, F.F.; Monaco, G. Magnetic Aromaticity of Cycloporphyrin Nanorings. Chemistry 2021, 3, 991-1004. https://0-doi-org.brum.beds.ac.uk/10.3390/chemistry3030071
Landi A, Summa FF, Monaco G. Magnetic Aromaticity of Cycloporphyrin Nanorings. Chemistry. 2021; 3(3):991-1004. https://0-doi-org.brum.beds.ac.uk/10.3390/chemistry3030071
Chicago/Turabian StyleLandi, Alessandro, Francesco Ferdinando Summa, and Guglielmo Monaco. 2021. "Magnetic Aromaticity of Cycloporphyrin Nanorings" Chemistry 3, no. 3: 991-1004. https://0-doi-org.brum.beds.ac.uk/10.3390/chemistry3030071