Herein, an asymmetric N-doped phenalenyl (BTAP) compound has been synthesized and carefully studied for the first time. The synthesis of BTAP reveals a planar configuration and an unexpected zwitterionic ground state with the negative charge delocalized around the circumjacent part and the positive charge mainly localized on the center.
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http://dx.doi.org/10.1039/d1cc02890a | DOI Listing |
ACS Nano
November 2024
Department of Chemical and Biological Engineering, University of Colorado, Boulder, Colorado 80303, United States.
Hybrid organic-inorganic perovskites play a critical role in modern optoelectronic applications, particularly as single photon sources due to their unusual bright ground state. However, the presence of trap states resulting from surface dangling bonds hinders their widespread commercial application. This work uses density functional theory (DFT) to study the effects of various passivating ligands and their binding sites on Rashba splitting, a phenomenon directly linked to the bright ground state.
View Article and Find Full Text PDFChem Rev
November 2024
Institute of Organic Chemistry, National Academy of Sciences of Ukraine, 5 Akademika Kukharya St., Kyiv 02094, Ukraine.
Merocyanines, owing to their readily tunable electronic structure, are arguably the most versatile functional dyes, with ample opportunities for tailored design via variations of both the donor/acceptor (D/A) end groups and π-conjugated polymethine chain. A plethora of spectral properties, such as strong solvatochromism, high polarizability and hyperpolarizabilities, and sensitizing capacity, motivates extensive studies for their applications in light-converting materials for optoelectronics, nonlinear optics, optical storage, fluorescent probes, etc. Evidently, an understanding of the intrinsic structure-property relationships is a prerequisite for the successful design of functional dyes.
View Article and Find Full Text PDFInt J Mol Sci
September 2024
National Institute for Research and Development of Isotopic and Molecular Technologies, Donat Street, No. 67-103, RO-400283 Cluj-Napoca, Romania.
Continuing the investigation started for dopamine (DA) and dopamine-o-quinone (DoQ) (see, the light absorption and charge transfer properties of the dopamine zwitterion (called dopamine-semiquinone or DsQ) adsorbed on the graphene nanoparticle surface is investigated using the ground state and linear-response time-dependent density functional theories, considering the ωB97X-D3BJ/def2-TZVPP level of theory. In terms of the strength of molecular adsorption on the surface, the DsQ form has 50% higher binding energy than that found in our previous work for the DA or DoQ cases (-20.24 kcal/mol vs.
View Article and Find Full Text PDFJ Phys Chem B
September 2024
Research Center for Solar Energy Chemistry and Division of Chemical Engineering, Graduate School of Engineering Science, Osaka University, Toyonaka 560-8531, Japan.
Synthesis of spiropyrans exhibiting ring-opening/closing isomerization driven by external stimuli is a challenging subject for the development of molecular sensors. A napthalimide-containing spiropyran () promotes rapid isomerization between the spirocyclic (SP) form and ring-opened merocyanine (MC) form by the change in solvent polarity even under the dark condition at room temperature. In this work, the effect of water on the isomerization behavior of was studied.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
November 2024
Organisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 270, 69120, Heidelberg, Germany.
Non-Kekulé quinoidal azaacences m-A (1 a,b) were synthesized and compared to their para- and ortho-quinodimethane analogues. m-A display high diradical characters (1 b: y = 0.88) due to their meta-quinodimethane (m-QDM) topology.
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