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Mayer, P. J. & Ottosson, H. (2025). False Identification of (Anti)aromaticity in Polycyclic Molecules in Ground and Excited States Through Incorrect Use of NICS. Journal of Physical Organic Chemistry, 38(3), Article ID e70000.
Open this publication in new window or tab >>False Identification of (Anti)aromaticity in Polycyclic Molecules in Ground and Excited States Through Incorrect Use of NICS
2025 (English)In: Journal of Physical Organic Chemistry, ISSN 0894-3230, E-ISSN 1099-1395, Vol. 38, no 3, article id e70000Article in journal (Refereed) Published
Abstract [en]

Aromaticity is a key concept in physical organic chemistry. However, as it cannot be measured directly, it is assessed indirectly via other properties (energetic, electronic, geometric and magnetic). Although these properties describe aromaticity, they are not solely related to aromaticity as the observed values also can stem from, for example, magnetically induced local currents at certain atoms or groups, or strain in the σ-skeleton. This can lead to misinterpretations. Here, we highlight a pitfall in the (anti)aromaticity assessment of polycyclic molecules when it is mainly based on nucleus independent chemical shifts (NICSs). The NICS index can be misinterpreted to indicate ‘aromaticity’ or ‘antiaromaticity’ in nonaromatic rings as a result of paratropic or diatropic ring currents in adjacent rings. We explore if such false indications by NICS are (i) stronger in Baird-aromatic or -antiaromatic excited states (mainly triplet and quintet, but also singlet) than in closed-shell singlet ground states, and (ii) if a paratropic ring current in an adjacent ring causes stronger or weaker false ‘aromaticity’ than a diatropic one causes false ‘antiaromaticity’. Based on our computations we conclude that larger aromatic rings in all types of states (e.g., a triplet state Baird-aromatic cyclooctatetraene ring) have greater influence than smaller ones, yet, we see no indication that the effect is stronger in excited states. Instead, annulene rings are more influential in their paratropic (antiaromatic) states, regardless if ground or excited states, than in their diatropic (aromatic) ones.

Place, publisher, year, edition, pages
John Wiley & Sons, 2025
Keywords
antiaromaticity, aromaticity, Baird's rule, excited-state aromaticity, NICS pitfalls
National Category
Organic Chemistry
Identifiers
urn:nbn:se:uu:diva-551417 (URN)10.1002/poc.70000 (DOI)001417400500001 ()2-s2.0-85217442906 (Scopus ID)
Funder
Swedish Research Council, 2023-04179Carl Tryggers foundation , 22:2330
Available from: 2025-02-26 Created: 2025-02-26 Last updated: 2025-02-26Bibliographically approved
Cid Gomes, L., Vajravel, S., Siljebo, W., Rana, A., Gustafsson, T., Bairaktari, A., . . . Ottosson, H. (2025). Multiliter-Scale Photosensitized Dimerization of Isoprene to Sustainable Aviation Fuel Precursors. ACS Sustainable Chemistry and Engineering, 13(6), 2467-2476
Open this publication in new window or tab >>Multiliter-Scale Photosensitized Dimerization of Isoprene to Sustainable Aviation Fuel Precursors
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2025 (English)In: ACS Sustainable Chemistry and Engineering, E-ISSN 2168-0485, Vol. 13, no 6, p. 2467-2476Article in journal (Refereed) Published
Abstract [en]

Synthetic routes to sustainable aviation fuels are needed to mitigate the environmental impacts of the aviation sector. Among several emerging methods, the use of light-driven reactions benefits from milder conditions and the possibility of using sunlight to directly irradiate reactants or, alternatively, to power LEDs with a high and constant light intensity. Dinaphthylketone-photosensitized dimerization of isoprene can afford C10 cycloalkenes that, after hydrogenation, meet the required properties for jet fuels (strongly resembling Jet-A). Isoprene can be photobiologically produced by metabolically engineered cyanobacteria from the conversion of CO2 and water by utilizing solar light, contributing to a carbon-neutral process. The scale-up of such a combined photobiological-photochemical route is essential to bring it closer to the commercial level. Herein, we present the optimization and scale-up of the photosensitized dimerization of isoprene. By designing different reactor setups, flow versus no-flow conditions, and LED lamps (lambda max = 365 nm) versus sunlight as the light source, we reached a 2.6 L scale able to produce 61 mL of isoprene dimers per hour, which represents a 14-fold higher productivity compared to our previous results at a smaller scale. We also demonstrated a continuous feed process that converted isoprene into dimers with a 95% yield under LED irradiation. These advancements highlight the potential of light-driven processes to contribute to the energy transition and production of sustainable aviation fuels, making them more viable for commercial use and significantly reducing the environmental impact of the aviation sector.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2025
Keywords
cycloalkanes, flow photochemistry, photoreactordesign, triplet sensitization, upscaling, monoterpenes
National Category
Organic Chemistry
Identifiers
urn:nbn:se:uu:diva-554779 (URN)10.1021/acssuschemeng.4c08755 (DOI)001413208700001 ()39981220 (PubMedID)2-s2.0-85217109232 (Scopus ID)
Funder
EU, Horizon 2020, 52576-1Swedish Energy Agency, 191122224
Available from: 2025-04-16 Created: 2025-04-16 Last updated: 2025-04-16Bibliographically approved
El Bakouri, O., Johnson, M. A., Smith, J. R., Pati, A. K., Martin, M. I., Blanchard, S. C. & Ottosson, H. (2025). Search for improved triplet-state quenchers for fluorescence imaging: a computational framework incorporating excited-state Baird-aromaticity. Chemical Science, 16(18), 7989-8001
Open this publication in new window or tab >>Search for improved triplet-state quenchers for fluorescence imaging: a computational framework incorporating excited-state Baird-aromaticity
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2025 (English)In: Chemical Science, ISSN 2041-6520, E-ISSN 2041-6539, Vol. 16, no 18, p. 7989-8001Article in journal (Refereed) Published
Abstract [en]

Fluorescence imaging is crucial for studying biology. Triplet state quenchers (TSQs), especially cyclooctatetraene (COT), can dramatically improve fluorophore performance, particularly when linked intramolecularly so as to enable “self-healing”. Leveraging knowledge revealed through investigations of the self-healing mechanism enabled by COT, we computationally screened for cyclic 8π-electron species, and their annulated derivatives, with efficient triplet–triplet energy transfer potential, high photostability, and strong spin–orbit coupling (SOC) between the lowest triplet state to the singlet ground state. Here, we report theory-based analyses of a broad array of candidates that demonstrate various extents of triplet state Baird-aromaticity, indicating self-healing potential. We identify specific candidates with 7-membered ring structures predicted to exhibit favorable enhancements in fluorophore performance spanning the visible spectrum, with several possessing estimated intersystem crossing (ISC) rates up to 4 × 106 times faster than that of COT, the current benchmark for the self-healing strategy.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2025
National Category
Organic Chemistry Atom and Molecular Physics and Optics
Identifiers
urn:nbn:se:uu:diva-556958 (URN)10.1039/d5sc01131k (DOI)001460416400001 ()40201165 (PubMedID)2-s2.0-105002744189 (Scopus ID)
Funder
Swedish Research Council, 2019-05618Swedish Research Council, 2023-04179Wenner-Gren Foundations, UPD 2018-0305Fulbright SwedenNational Academic Infrastructure for Supercomputing in Sweden (NAISS)National Supercomputer Centre (NSC), SwedenSwedish National Infrastructure for Computing (SNIC)
Available from: 2025-05-21 Created: 2025-05-21 Last updated: 2025-05-21Bibliographically approved
Preethalayam, P., Roldao, J. C., Castet, F., Casanova, D., Radenkovic, S. & Ottosson, H. (2024). 3,4-Dimethylenecyclobutene: A Building Block for Design of Macrocycles with Excited State Aromatic Low-Lying High-Spin States. Chemistry - A European Journal, 30(27), Article ID e202303549.
Open this publication in new window or tab >>3,4-Dimethylenecyclobutene: A Building Block for Design of Macrocycles with Excited State Aromatic Low-Lying High-Spin States
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2024 (English)In: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 30, no 27, article id e202303549Article in journal (Refereed) Published
Abstract [en]

3,4-Dimethylenecyclobutene (DMCB) is an unusual isomer of benzene. Motivated by recent synthetic progress to substituted derivatives of this scaffold, we carried out a theoretical and computational analysis with a particular focus on the extent of (anti)aromatic character in the lowest excited states of different multiplicities. We found that the parent DMCB is non-aromatic in its singlet ground state (S0), lowest triplet state (T1), and lowest singlet excited state (S1), while it is aromatic in its lowest quintet state (Q1) as this state is represented by a triplet multiplicity cyclobutadiene (CBD) ring and two uncoupled same-spin methylene radicals. Interestingly, the Q1 state, despite having four unpaired electrons, is placed merely 4.8 eV above S0, and there is a corresponding singlet tetraradical 0.16 eV above. The DMCB is potentially a highly useful structural motif for the design of larger molecular entities with interesting optoelectronic properties. Here, we designed macrocycles composed of fused DMCB units, and according to our computations, two of these have low-lying nonet states (i. e., octaradical states) at energies merely 2.40 and 0.37 eV above their S0 states as a result of local Hückel- and Baird-aromatic character of individual 6π- and 4π-electron monocycles.

Place, publisher, year, edition, pages
Wiley-VCH Verlagsgesellschaft, 2024
Keywords
Aromaticity, Baird ' s rule, Computational molecular design, High-spin molecules, Valence bond theory
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:uu:diva-541371 (URN)10.1002/chem.202303549 (DOI)001191301500001 ()38433097 (PubMedID)
Funder
Swedish Research Council, 2019-05618Wenner-Gren Foundations, UPD2021-0205
Available from: 2024-11-05 Created: 2024-11-05 Last updated: 2024-11-05Bibliographically approved
Stasyuk, A. J., Poater, J. & Ottosson, H. (2024). A Voyage into Chemical Bonds and Aromaticity. Chemistry - A European Journal, 30(31), Article ID e202401206.
Open this publication in new window or tab >>A Voyage into Chemical Bonds and Aromaticity
2024 (English)In: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 30, no 31, article id e202401206Article in journal, Editorial material (Other academic) Published
Place, publisher, year, edition, pages
Wiley-VCH Verlagsgesellschaft, 2024
National Category
Chemical Sciences
Identifiers
urn:nbn:se:uu:diva-544992 (URN)10.1002/chem.202401206 (DOI)001215077000001 ()38713152 (PubMedID)2-s2.0-85192175963 (Scopus ID)
Available from: 2024-12-11 Created: 2024-12-11 Last updated: 2024-12-11Bibliographically approved
Gazdag, T., Meiszter, E., Mayer, P. J., Holczbauer, T., Ottosson, H., Maurer, A. B., . . . London, G. (2024). An Exploration of Substituent Effects on the Photophysical Properties of Monobenzopentalenes. ChemPhysChem, 25(7), Article ID e202300737.
Open this publication in new window or tab >>An Exploration of Substituent Effects on the Photophysical Properties of Monobenzopentalenes
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2024 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 25, no 7, article id e202300737Article in journal (Refereed) Published
Abstract [en]

Monobenzopentalenes have received moderate attention compared to dibenzopentalenes, yet their accessibility as stable, non-symmetric structures with diverse substituents could be interesting for materials applications, including molecular photonics. Recently, monobenzopentalene was considered computationally as a potential chromophore for singlet fission (SF) photovoltaics. To advance this compound class towards photonics applications, the excited state energetics must be characterized, computationally and experimentally. In this report we synthesized a series of stable substituted monobenzopentalenes and provided the first experimental exploration of their photophysical properties. Structural and opto-electronic characterization revealed that all derivatives showed 1H NMR shifts in the olefinic region, bond length alternation in the pentalene unit, low-intensity absorptions reflecting the ground-state antiaromatic character and in turn the symmetry forbidden HOMO-to-LUMO transitions of ~2 eV and redox amphotericity. This was also supported by computed aromaticity indices (NICS, ACID, HOMA). Accordingly, substituents did not affect the fulfilment of the energetic criterion of SF, as the computed excited-state energy levels satisfied the required E(S1)/E(T1)>2 relationship. Further spectroscopic measurements revealed a concentration dependent quenching of the excited state and population of the S2 state on the nanosecond timescale, providing initial evidence for unusual photophysics and an alternative entry point for singlet fission with monobenzopentalenes.

Place, publisher, year, edition, pages
Wiley-VCH Verlagsgesellschaft, 2024
Keywords
antiaromaticity, excited state, pentalene, photophysics, singlet fission, substituent effects
National Category
Physical Chemistry Organic Chemistry
Identifiers
urn:nbn:se:uu:diva-530035 (URN)10.1002/cphc.202300737 (DOI)001173772800001 ()38284145 (PubMedID)
Funder
Swedish Research Council, 2019-05618Swedish Research Council, 2022-06725Swedish Research Council, 2018-05973Carl Tryggers foundation , 22:2330National Academic Infrastructure for Supercomputing in Sweden (NAISS)National Supercomputer Centre (NSC), SwedenSwedish National Infrastructure for Computing (SNIC)
Available from: 2024-06-04 Created: 2024-06-04 Last updated: 2024-06-04Bibliographically approved
Proos Vedin, N., Escayola, S., Radenković, S., Solà, M. & Ottosson, H. (2024). The n,π* States of Heteroaromatics: When are They the Lowest Excited States and in What Way Can They Be Aromatic or Antiaromatic?. Journal of Physical Chemistry A, 128(22), 4493-4506
Open this publication in new window or tab >>The n,π* States of Heteroaromatics: When are They the Lowest Excited States and in What Way Can They Be Aromatic or Antiaromatic?
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2024 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 128, no 22, p. 4493-4506Article in journal (Refereed) Published
Abstract [en]

Heteroaromatic molecules are found in areas ranging from biochemistry to photovoltaics. We analyze the n,π* excited states of 6π-electron heteroaromatics with in-plane lone pairs (nσ, herein n) and use qualitative theory and quantum chemical computations, starting at Mandado’s 2n + 1 rule for aromaticity of separate spins. After excitation of an electron from n to π*, a (4n + 2)π-electron species has 2n + 2 πα-electrons and 2n + 1 πβ-electrons (or vice versa) and becomes πα-antiaromatic and πβ-aromatic. Yet, the antiaromatic πα- and aromatic πβ-components seldom cancel, leading to residuals with aromatic or antiaromatic character. We explore vertically excited triplet n,π* states (3n,π*), which are most readily analyzed, but also singlet n,π* states (1n,π*), and explain which compounds have n,π* states with aromatic residuals as their lowest excited states (e.g., pyrazine and the phenyl anion). If the πβ-electron population becomes more (less) uniformly distributed upon excitation, the system will have an (anti)aromatic residual. Among isomers, the one that has the most aromatic residual in 3n,π* is often of the lowest energy in this state. Five-membered ring heteroaromatics with one or two N, O, and/or S atoms never have n,π* states as their first excited states (T1 and S1), while this is nearly always the case for six-membered ring heteroaromatics with electropositive heteroatoms and/or highly symmetric (D2h) diheteroaromatics. For the complete compound set, there is a modest correlation between the (anti)aromatic character of the n,π* state and the energy gap between the lowest n,π* and π,π* states (R2 = 0.42), while it is stronger for monosubstituted pyrazines (R2 = 0.84).

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2024
National Category
Theoretical Chemistry
Research subject
Chemistry with Specialisation in Theoretical Chemistry
Identifiers
urn:nbn:se:uu:diva-534575 (URN)10.1021/acs.jpca.4c02580 (DOI)001231809700001 ()38787346 (PubMedID)2-s2.0-85194287499 (Scopus ID)
Funder
Swedish Research Council, 2019-05618
Available from: 2024-07-05 Created: 2024-07-05 Last updated: 2025-02-18Bibliographically approved
Ottosson, H. (2023). A focus on aromaticity: fuzzier than ever before?. Chemical Science, 14(21), 5542-5544
Open this publication in new window or tab >>A focus on aromaticity: fuzzier than ever before?
2023 (English)In: Chemical Science, ISSN 2041-6520, E-ISSN 2041-6539, Vol. 14, no 21, p. 5542-5544Article in journal, Editorial material (Other academic) Published
Abstract [en]

The field of aromaticity has grown five-fold in the last two decades as revealed by Merino et al. in their Perspective "Aromaticity: Quo Vadis" where they ask where the field is heading (Chem. Sci., 2023, https://doi.org/10.1039/D2SC04998H). Numerous computational tools for aromaticity analysis have been introduced and novel classes of molecules that exhibit aromatic (or antiaromatic) features have been explored experimentally. Hence, the aromaticity concept is broader and possibly fuzzier than ever. Yet, earlier it also triggered vigorous debates after periods when new analysis tools emerged, and it survived. Today's debate reveals that the field is vital and that new knowledge is produced. Yet, as much as we ask where the field is moving, we should ask "Aromaticity: Cui Bono?"; who utilizes the aromaticity concept and who benefits from it? Especially, who benefits from it being overly fuzzy and who does the opposite? It is an exciting debate. We should get out of it with a better understanding of the chemical-bonding phenomenon labelled aromaticity.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2023
National Category
Organic Chemistry
Identifiers
urn:nbn:se:uu:diva-504647 (URN)10.1039/d3sc90075d (DOI)000992310700001 ()37265718 (PubMedID)
Funder
Swedish Research Council, 2019-05618
Available from: 2023-06-19 Created: 2023-06-19 Last updated: 2023-06-19Bibliographically approved
Preethalayam, P., Proos Vedin, N., Radenkovic, S. & Ottosson, H. (2023). Azaboracyclooctatetraenes reveal that the different aspects of triplet state Baird-aromaticity are nothing but different. Journal of Physical Organic Chemistry, 36(1), Article ID e4455.
Open this publication in new window or tab >>Azaboracyclooctatetraenes reveal that the different aspects of triplet state Baird-aromaticity are nothing but different
2023 (English)In: Journal of Physical Organic Chemistry, ISSN 0894-3230, E-ISSN 1099-1395, Vol. 36, no 1, article id e4455Article in journal (Refereed) Published
Abstract [en]

The Baird-aromaticity of BN/CC cyclooctatetraene isosteres (azaboracyclooctatetraenes) in their lowest triplet states (T1) has been explored through computations of various aromaticity indices that describe the different aspects of aromaticity (magnetic, electronic, energetic and geometric). While cyclooctatetraene (COT) is aromatic in its T1 state following Baird's 4n rule, we now reveal that the degrees of Baird-aromaticity of its BN/CC isosteres vary with aromaticity aspect considered. The thermodynamically most stable octagonal B4N4H8 isomer, having an alternating B and N pattern (borazocine, B4N4COT-A), is only weakly aromatic or nonaromatic in T1 according to energetic and electronic indices, while magnetic descriptors suggest it to have about two thirds the Baird-aromaticity of T1 state COT (3COT). The extent of Baird-aromaticity of intermediate BN/CC isosteres also varies markedly with aromaticity aspect considered. The strong aromaticity of 3B4N4COT-A according to magnetic descriptors can be linked to the symmetries of the orbitals involved in the virtual transitions from occupied to unoccupied orbitals, which describe the response of a molecule in an external magnetic field. However, the magnetic aspect of T1 state Baird-aromaticity (response aromaticity) is not related to the electronic and energetic aspects (intrinsic aromaticity), findings that underline earlier observations on differences between the various aspects of the aromaticity phenomenon (or phenomena).

Place, publisher, year, edition, pages
John Wiley & Sons, 2023
Keywords
aromaticity indices, Baird aromaticity, BN, CC isosterism, borazocine, heterocycles
National Category
Organic Chemistry
Identifiers
urn:nbn:se:uu:diva-496811 (URN)10.1002/poc.4455 (DOI)000876950800001 ()
Funder
Swedish Research Council, 2019-05618Wenner-Gren Foundations, UPD 2020-0270Swedish National Infrastructure for Computing (SNIC)
Available from: 2023-02-22 Created: 2023-02-22 Last updated: 2024-07-29Bibliographically approved
Dunlop, D., Ludvikova, L., Banerjee, A., Ottosson, H. & Slanina, T. (2023). Excited-State (Anti)Aromaticity Explains Why Azulene Disobeys Kasha's Rule. Journal of the American Chemical Society, 145(39), 21569-21575
Open this publication in new window or tab >>Excited-State (Anti)Aromaticity Explains Why Azulene Disobeys Kasha's Rule
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2023 (English)In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 145, no 39, p. 21569-21575Article in journal (Refereed) Published
Abstract [en]

Fluorescence exclusively occurs from the lowest excited state of a given multiplicity according to Kasha's rule. However, this rule is not obeyed by a handful of anti-Kasha fluorophores whose underlying mechanism is still understood merely on a phenomenological basis. This lack of understanding prevents the rational design and property-tuning of anti-Kasha fluorophores. Here, we propose a model explaining the photophysical properties of an archetypal anti-Kasha fluorophore, azulene, based on its ground- and excited-state (anti)aromaticity. We derived our model from a detailed analysis of the electronic structure of the ground singlet, first excited triplet, and quintet states and of the first and second excited singlet states using the perturbational molecular orbital theory and quantum-chemical aromaticity indices. Our model reveals that the anti-Kasha properties of azulene and its derivatives result from (i) the contrasting (anti)aromaticity of its first and second singlet excited states (S-1 and S-2, respectively) and (ii) an easily accessible antiaromaticity relief pathway of the S-1 state. This explanation of the fundamental cause of anti-Kasha behavior may pave the way for new classes of anti-Kasha fluorophores and materials with long-lived, high-energy excited states.

Place, publisher, year, edition, pages
American Chemical Society (ACS)American Chemical Society (ACS), 2023
National Category
Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-514751 (URN)10.1021/jacs.3c07625 (DOI)001067276100001 ()37704031 (PubMedID)
Funder
Swedish Research Council, 2019-05618Swedish Research Council, 2021-22968Carl Tryggers foundation , CTS 19:399
Available from: 2023-10-26 Created: 2023-10-26 Last updated: 2024-12-03Bibliographically approved
Projects
Molekylär elektronik och molekylära sensorer, för perioden 1 april 2008 - 31 mars 2011 [2008-00007_VR]; Uppsala UniversityUnconventional Group 14 Chemistry for Molecular Electronics and Organic Synthesis [2008-03710_VR]; Uppsala UniversityHeavy Group 14 Chemistry and Excited State Aromaticity for Molecular Electronics and Organic Synthesis [2011-04177_VR]; Uppsala UniversityExcited State (Anti)Aromaticity and Heavy Group 14 Element Chemistry: Fundamental Studies with Potentials for Applications [2015-04538_VR]; Uppsala UniversityPushing the boundaries of the nucleophilic aromatic substitution through photochemistry [2016-04572_Vinnova]; Uppsala UniversityLight-Induced Couplings of Biogenerated Gaseous Hydrocarbons to Liquid Jet Fuels [P44728-1_Energi]; Uppsala UniversityUnravelling the Scope and Limitations of the Excited State Aromaticity and Antiaromaticity Concepts [2019-05618_VR]; Uppsala University; Publications
El Bakouri, O., Johnson, M. A., Smith, J. R., Pati, A. K., Martin, M. I., Blanchard, S. C. & Ottosson, H. (2025). Search for improved triplet-state quenchers for fluorescence imaging: a computational framework incorporating excited-state Baird-aromaticity. Chemical Science, 16(18), 7989-8001Gazdag, T., Meiszter, E., Mayer, P. J., Holczbauer, T., Ottosson, H., Maurer, A. B., . . . London, G. (2024). An Exploration of Substituent Effects on the Photophysical Properties of Monobenzopentalenes. ChemPhysChem, 25(7), Article ID e202300737. Proos Vedin, N., Escayola, S., Radenković, S., Solà, M. & Ottosson, H. (2024). The n,π* States of Heteroaromatics: When are They the Lowest Excited States and in What Way Can They Be Aromatic or Antiaromatic?. Journal of Physical Chemistry A, 128(22), 4493-4506
Hållbart eller segregerat - vilka har möjlighet att välja förnybar energiteknik? [2020-00057_Formas]; Uppsala UniversityExcited state aromaticity and antiaromaticity: Fundamental Aspects [2023-04179_VR]; Uppsala University; Publications
Mayer, P. J. & Ottosson, H. (2025). False Identification of (Anti)aromaticity in Polycyclic Molecules in Ground and Excited States Through Incorrect Use of NICS. Journal of Physical Organic Chemistry, 38(3), Article ID e70000. El Bakouri, O., Johnson, M. A., Smith, J. R., Pati, A. K., Martin, M. I., Blanchard, S. C. & Ottosson, H. (2025). Search for improved triplet-state quenchers for fluorescence imaging: a computational framework incorporating excited-state Baird-aromaticity. Chemical Science, 16(18), 7989-8001
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ORCID iD: ORCID iD iconorcid.org/0000-0001-8076-1165

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