From Cyclo[18]carbon to the Novel Nanostructures—Theoretical Predictions
Abstract
:1. Introduction
2. Results and Discussion
2.1. Polyynic versus Cumulenic
- in C36-p: 1.49 and 1.40 in the 4-membered ring and then 1.35 and 1.23, 1.32, 1.23, etc., in the circle
- in C36-c: 1.51 and 1.45 in the 4-membered ring and then 1.35 and 1.25, 1.32, 1.25, etc., in the circle
2.2. Running Virtual Reactions with External EGO Forces
2.3. Forming Squeezed S1C18 and S2C18 Molecules
2.4. Forming S0-C36 and S0-C72 Molecules
2.5. Forming S1-C36 and S1-C72 Molecules
2.6. Forming S2-C36 and S2-C72 Molecules
2.7. Energy Requirement
2.8. HOMO–LUMO Gap
3. Materials and Methods
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Structure | EH | EL | ΔEH-L | IP | EA | μ | η | s | ω |
---|---|---|---|---|---|---|---|---|---|
C18 | −6.313 | −3.184 | 3.129 | 6.313 | 3.184 | 4.748 | 1.565 | 0.639 | 0.258 |
S0-C36 | −5.552 | −3.981 | 1.572 | 5.552 | 3.981 | 4.767 | 0.786 | 1.272 | 0.065 |
S0-C72-sheet | −5.348 | −4.575 | 0.773 | 5.348 | 4.575 | 4.962 | 0.387 | 2.586 | 0.015 |
S0-C72-ribbon | −5.338 | −4.344 | 0.994 | 5.338 | 4.344 | 4.841 | 0.497 | 2.013 | 0.025 |
S1-C18 | −6.093 | −3.119 | 2.974 | 6.093 | 3.119 | 4.606 | 1.487 | 0.672 | 0.240 |
S1-C36-ribbon | −5.580 | −3.650 | 1.931 | 5.580 | 3.650 | 4.615 | 0.965 | 1.036 | 0.101 |
S1-C36-sheet | −5.450 | −3.754 | 1.696 | 5.450 | 3.754 | 4.602 | 0.848 | 1.179 | 0.078 |
S1-C72-sheet−1 | −4.960 | −4.263 | 0.696 | 4.960 | 4.263 | 4.612 | 0.348 | 2.873 | 0.013 |
S1-C72-sheet−2 | −5.476 | −4.550 | 0.926 | 5.476 | 4.550 | 5.013 | 0.463 | 2.160 | 0.021 |
S1-C72-tube−1 | −4.843 | −3.730 | 1.113 | 4.843 | 3.730 | 4.286 | 0.556 | 1.797 | 0.036 |
S1-C72-tube−2 | −5.024 | −4.191 | 0.833 | 5.024 | 4.191 | 4.607 | 0.416 | 2.402 | 0.019 |
S2-C18 | −6.198 | −5.809 | 0.389 | 6.198 | 5.809 | 6.003 | 0.194 | 5.143 | 0.003 |
S2-C36-ribbon−1 | −6.381 | −4.739 | 1.642 | 6.381 | 4.739 | 5.560 | 0.821 | 1.218 | 0.061 |
S2-C36-ribbon−2 | −6.180 | −5.458 | 0.722 | 6.180 | 5.458 | 5.819 | 0.361 | 2.768 | 0.011 |
S2-C36-sheet | −5.663 | −3.802 | 1.861 | 5.663 | 3.802 | 4.733 | 0.930 | 1.075 | 0.091 |
S2-C72-ribbon | −5.857 | −5.420 | 0.437 | 5.857 | 5.420 | 5.638 | 0.219 | 4.574 | 0.004 |
S2-C72-sheet1 | −5.724 | −4.605 | 1.119 | 5.724 | 4.605 | 5.164 | 0.560 | 1.787 | 0.030 |
S2-C72-sheet2 | −5.272 | −3.865 | 1.407 | 5.272 | 3.865 | 4.569 | 0.704 | 1.421 | 0.054 |
S2-C72-tube | −5.318 | −3.806 | 1.512 | 5.318 | 3.806 | 4.562 | 0.756 | 1.323 | 0.063 |
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Brzyska, A.; Panczyk, T.; Wolinski, K. From Cyclo[18]carbon to the Novel Nanostructures—Theoretical Predictions. Int. J. Mol. Sci. 2022, 23, 12960. https://doi.org/10.3390/ijms232112960
Brzyska A, Panczyk T, Wolinski K. From Cyclo[18]carbon to the Novel Nanostructures—Theoretical Predictions. International Journal of Molecular Sciences. 2022; 23(21):12960. https://doi.org/10.3390/ijms232112960
Chicago/Turabian StyleBrzyska, Agnieszka, Tomasz Panczyk, and Krzysztof Wolinski. 2022. "From Cyclo[18]carbon to the Novel Nanostructures—Theoretical Predictions" International Journal of Molecular Sciences 23, no. 21: 12960. https://doi.org/10.3390/ijms232112960