TY - JOUR AU - Gazdag, Tamás AU - Meiszter, Enikő AU - Mayer, Péter József AU - Holczbauer, Tamás AU - Ottosson, Henrik AU - Maurer, Andrew B. AU - Abrahamsson, Maria AU - London, Gábor TI - An Exploration of Substituent Effects on the Photophysical Properties of Monobenzopentalenes JF - CHEMPHYSCHEM: A EUROPEAN JOURNAL OF CHEMICAL PHYSICS AND PHYSICAL CHEMISTRY J2 - CHEMPHYSCHEM VL - 25 PY - 2024 IS - 7 PG - 11 SN - 1439-4235 DO - 10.1002/cphc.202300737 UR - https://m2.mtmt.hu/api/publication/34571192 ID - 34571192 N1 - Funding details: Carl Tryggers Stiftelse för Vetenskaplig Forskning, CTS 22 : 2330 Funding details: Magyar Tudományos Akadémia, MTA Funding details: Vetenskapsrådet, VR, 2019‐05618 Funding details: Nemzeti Kutatási Fejlesztési és Innovációs Hivatal, NKFI, FK 142622 Funding details: National Supercomputer Centre, Linköpings Universitet, NSC, 2018‐05973, 2022‐06725 Funding text 1: . Financial support from the Lendület Program of the Hungarian Academy of Sciences and the National Research, Development and Innovation Office, Hungary (NKFIH Grant FK 142622 (G.L.)) is gratefully acknowledged. G.L. acknowledges the János Bolyai Research Scholarship from the Hungarian Academy of Sciences. We are grateful to Krisztina Németh (MS Metabolomics Research Group, Instrumentation Center, HUN‐REN TTK) for HRMS measurements. The Carl Trygger Foundation for a postdoctoral scholarship to P.M. (grant CTS 22 : 2330) and the Swedish Research Council for financial support to H.O. (grant 2019‐05618) are gratefully acknowledged. The computations were enabled by resources provided by the National Academic Infrastructure for Supercomputing in Sweden (NAISS) and the Swedish National Infrastructure for Computing (SNIC) at the National Supercomputer Center (NSC) Linköping, partially funded by the Swedish Research Council through grant agreements no. 2022‐06725 and no. 2018‐05973 AB - 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. LA - English DB - MTMT ER - TY - JOUR AU - Kleinpeter, Erich AU - Koch, Andreas TI - Identification and quantification of local antiaromaticity in polycyclic aromatic hydrocarbons (PAHs) based on the magnetic criterion JF - ORGANIC & BIOMOLECULAR CHEMISTRY J2 - ORG BIOMOL CHEM VL - 22 PY - 2024 IS - 15 SP - 3035 EP - 3044 PG - 10 SN - 1477-0520 DO - 10.1039/d4ob00114a UR - https://m2.mtmt.hu/api/publication/35018599 ID - 35018599 LA - English DB - MTMT ER - TY - JOUR AU - Li, Haoyu AU - Wang, Xin AU - Cao, Renxu AU - Qi, Xuehan AU - Hao, Erjun AU - Shi, Lei TI - Radical Allylation of Aldehydes with Allenes by Photoredox Cobalt and Chromium Dual Catalysis JF - SYNTHESIS-STUTTGART J2 - SYNTHESIS-STUTTGART PY - 2024 PG - 7 SN - 0039-7881 DO - 10.1055/s-0043-1774866 UR - https://m2.mtmt.hu/api/publication/35018598 ID - 35018598 LA - English DB - MTMT ER - TY - JOUR AU - Maurya, Jay Prakash AU - Swain, Subham S. AU - Ramasastry, S. S. V. TI - Phosphine-promoted intramolecular Rauhut-Currier/Wittig reaction cascade to access (hetero)arene-fused diquinanes JF - ORGANIC & BIOMOLECULAR CHEMISTRY J2 - ORG BIOMOL CHEM VL - 22 PY - 2024 IS - 28 SP - 5718 EP - 5723 PG - 6 SN - 1477-0520 DO - 10.1039/d4ob00984c UR - https://m2.mtmt.hu/api/publication/35379141 ID - 35379141 LA - English DB - MTMT ER - TY - JOUR AU - Karas, Lucas J. J. AU - Jalife, Said AU - Viesser, Renan V. V. AU - Soares, Joao V. AU - Haley, Michael M. M. AU - Wu, Judy I. I. TI - Tetra-tert-butyl-s-indacene is a Bond-Localized C2h Structure and a Challenge for Computational Chemistry JF - ANGEWANDTE CHEMIE-INTERNATIONAL EDITION J2 - ANGEW CHEM INT EDIT VL - 62 PY - 2023 IS - 36 PG - 6 SN - 1433-7851 DO - 10.1002/anie.202307379 UR - https://m2.mtmt.hu/api/publication/34363242 ID - 34363242 AB - Whether tetra-tert-butyl-s-indacene is a symmetric D-2h structure or a bond-alternating C-2h structure remains a standing puzzle. Close agreement between experimental and computed proton chemical shifts based on minima structures optimized at the M06-2X, ?B97X-D, and M11 levels confirm a bond-localized C-2h symmetry, which is consistent with the expected strong antiaromaticity of TtB-s-indacene. LA - English DB - MTMT ER - TY - JOUR AU - Mondal, S AU - Ballav, T AU - Mohammad, TS AU - Ganesh, V TI - Bis-benzofulvenes: Synthesis and Studies on Their Optoelectronic Properties JF - ORGANIC LETTERS J2 - ORG LETT VL - 25 PY - 2023 IS - 21 SP - 3941 EP - 3945 PG - 5 SN - 1523-7060 DO - 10.1021/acs.orglett.3c01318 UR - https://m2.mtmt.hu/api/publication/34076327 ID - 34076327 LA - English DB - MTMT ER -