The Magnetic Properties of Fluorenyl and tert-Butyl-nitroxyl Acene-Based Derivatives: A Quantum Chemical Insight
Abstract
:1. Introduction
2. Computational Details
3. Results and Discussion
3.1. Compounds 1–3
3.2. Compounds 4–6
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
References
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Structure | S | ΔE, kcal mol−1 | ||
---|---|---|---|---|
UB3LYP | wB97XD | LC-wPBE | ||
1a(S) 1 folded | 0 | 0.0 | 0.0 | 0.0 |
1b(T) twisted | 1 | 6.1 | 10.7 | 8.3 |
1b(S) BS | 0 | 5.9 | 10.4 | 8.2 |
1MECPa–c | – | 25.0 | 28.7 | 28.1 |
1c(T) | 1 | 23.5 | 26.4 | 23.3 |
1TSc–b(T) | 1 | 27.1 | 31.8 | 29.6 |
Structure | S | ΔE, kcal mol−1 |
---|---|---|
2a(S)1 folded | 0 | 0.0 |
2TSa–b(S) | 0 | 18.0 |
2b(S) twisted | 0 | 13.5 |
2c(T) twisted | 1 | 17.5 |
3a(S) folded | 0 | 0.0 |
3TSa–b(S) | 0 | 17.8 |
3b(S) twisted | 0 | 14.4 |
3c(Q) | 2 | 29.6 |
Structure | S | ΔE, kcal mol−1 |
---|---|---|
4a(S) 1 folded | 0 | 0.0 |
4b(T)twisted | 1 | −1.5 |
4b(S) BS | 0 | −1.5 |
4MECPb–a | - | 10.4 |
5a(S)folded | 0 | 0.0 |
5b(T)twisted | 1 | 11.0 |
5b(S) BS | 0 | 10.7 |
5MECPa–b | - | 16.8 |
6a(S) folded | 0 | 0.0 |
6b(Q) | 2 | 22.6 |
Compound | I 1 | II | III | IV |
---|---|---|---|---|
Anthracene | - | - | 0.629 | 0.720 |
Pentacene | - | 0.473 | 0.575 | 0.597 |
Heptacene | 0.731 | 0.682 | 0.484 | 0.411 |
1 | - | - | 0.623 | 0.628 |
2 | - | 0.527 | 0.586 | 0.458 |
3 | 0.728 | 0.702 | 0.504 | 0.268 |
4 | - | - | 0.635 | 0.680 |
5 | - | 0.516 | 0.587 | 0.530 |
6 | 0.727 | 0.704 | 0.506 | 0.316 |
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Starikova, A.A.; Chegerev, M.G.; Starikov, A.G.; Minkin, V.I. The Magnetic Properties of Fluorenyl and tert-Butyl-nitroxyl Acene-Based Derivatives: A Quantum Chemical Insight. Chemistry 2024, 6, 816-829. https://doi.org/10.3390/chemistry6050049
Starikova AA, Chegerev MG, Starikov AG, Minkin VI. The Magnetic Properties of Fluorenyl and tert-Butyl-nitroxyl Acene-Based Derivatives: A Quantum Chemical Insight. Chemistry. 2024; 6(5):816-829. https://doi.org/10.3390/chemistry6050049
Chicago/Turabian StyleStarikova, Alyona A., Maxim G. Chegerev, Andrey G. Starikov, and Vladimir I. Minkin. 2024. "The Magnetic Properties of Fluorenyl and tert-Butyl-nitroxyl Acene-Based Derivatives: A Quantum Chemical Insight" Chemistry 6, no. 5: 816-829. https://doi.org/10.3390/chemistry6050049