Absorption Spectra of Protonated Corroles: Two Distinct Patterns Due to Peripheral Substitution Architecture
Abstract
:1. Introduction
2. Materials and Methods
3. Results and Discussion
3.1. Ground State Absorption Spectra
3.2. Macrocycle Conformation
3.3. Molecular Orbitals Calculations
3.4. Calculations of the Absorption Spectra
3.5. Tuning the Configuration Interaction with Specific Solvation
4. Conclusions
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Molecule | Δ23,Å | φ(A),° | φ(B),° | φ(C),° | φ(D),° | C1–C19,Å |
---|---|---|---|---|---|---|
H4OAlkCor+ | 0.247 | 14.4 | 9.9 | 9.8 | 13.5 | 1.428 |
H4PyrMes2Cor+ | 0.265 | 13.6 | 12.9 | 13.5 | 12.8 | 1.427 |
H4Cor+ | 0.225 | 12.5 | 10.0 | 10.4 | 11.7 | 1.424 |
Molecule | N21(pyrrole A) | N22(pyrrole B) | N23(pyrrole C) | N24(pyrrole D) |
---|---|---|---|---|
H4OAlkCor+ | 2.228 | 2.306 | 2.300 | 2.225 |
H4PyrMes2Cor+ | 2.166 | 2.297 | 2.289 | 2.154 |
H4Cor+ | 2.202 | 2.297 | 2.293 | 2.203 |
Molecule | Qx(0,0)/Qy(0,0), nm | fx/fy |
---|---|---|
H4OAlkCor+ | 676.0/632.2 | 0.060/0.045 |
H4PyrMes2Cor+ | 669.6/589.0 | 0.115/0.005 |
H4Cor+ | 666.4/634.1 | 0.047/0.032 |
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Gladkov, L.L.; Klenitsky, D.V.; Kruk, M.M. Absorption Spectra of Protonated Corroles: Two Distinct Patterns Due to Peripheral Substitution Architecture. Organics 2023, 4, 490-502. https://doi.org/10.3390/org4040034
Gladkov LL, Klenitsky DV, Kruk MM. Absorption Spectra of Protonated Corroles: Two Distinct Patterns Due to Peripheral Substitution Architecture. Organics. 2023; 4(4):490-502. https://doi.org/10.3390/org4040034
Chicago/Turabian StyleGladkov, Lev L., Dmitry V. Klenitsky, and Mikalai M. Kruk. 2023. "Absorption Spectra of Protonated Corroles: Two Distinct Patterns Due to Peripheral Substitution Architecture" Organics 4, no. 4: 490-502. https://doi.org/10.3390/org4040034