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Observation of the Smallest Three-Dimensional Neutral Boron Cluster.
Angew Chem Int Ed Engl
January 2025
Brown University, Department of Chemistry, UNITED STATES OF AMERICA.
Despite major progress in the investigation of boron cluster anions, direct experimental study of neutral boron clusters remains a significant challenge because of the difficulty in size selection. Here we report a size-specific study of the neutral B9 cluster using threshold photoionization with a tunable vacuum ultraviolet free electron laser. The ionization potential of B9 is measured to be 8.
View Article and Find Full Text PDFMolecular engineering charge transfer and triplet exciton formation in donor-acceptor cocrystals.
J Chem Phys
January 2025
Department of Chemistry and Paula M. Trienens Institute for Sustainability and Energy Northwestern University, Evanston, Illinois 60208-3113, USA.
Organic donor-acceptor (D-A) cocrystals are gaining attention for their potential applications in optoelectronic devices. This study explores the dynamics of charge transfer (CT) and triplet exciton formation in various D-A cocrystals. By examining a series of D-A cocrystals composed of coronene (COR), peri-xanthenoxanthene (PXX), and perylene (PER) donors paired with N,N-bis(3'-pentyl)perylene-3,4:9,10-bis(dicarboximide) (PDI), naphthalene-1,4:5,8-tetracarboxy-dianhydride (NDA), or pyrene-4,5,9,10-tetraone (PTO) acceptors, using transient absorption microscopy and time-resolved electron paramagnetic resonance spectroscopy, we find that the strength of the CT interaction influences the nature and yield of triplet excitons produced by CT state recombination.
View Article and Find Full Text PDFRadical Anions of Porphyrin Molecular Wires: Delocalization and Dynamics.
J Am Chem Soc
January 2025
Chemistry Research Laboratory, Department of Chemistry, University of Oxford, Oxford OX1 3TA, U.K.
The delocalization length of charge carriers in organic semiconductors influences their mobility and is an important factor in the design of functional materials. Here, we have studied the radical anions of a series of linear and cyclic butadiyne-linked porphyrin oligomers using CW-EPR, H Mims ENDOR and NIR/MIR spectroelectrochemistry together with DFT calculations and multiscale molecular modeling. Low-temperature hyperfine EPR spectroscopy and optical data show that polarons are delocalized nonuniformly over about four porphyrins with most of the spin density on just two units even in the cyclic structures, in which all porphyrin sites are identical.
View Article and Find Full Text PDFRestoring rotational symmetry of multicomponent wavefunctions with nuclear orbitals.
J Chem Phys
January 2025
Department of Physics, AlbaNova University Center, Stockholm University, S-106 91 Stockholm, Sweden.
In this work, we present a non-orthogonal configuration interaction (NOCI) approach to address the rotational corrections in multicomponent quantum chemistry calculations where hydrogen nuclei and electrons are described with orbitals under Hartree-Fock (HF) and density functional theory (DFT) frameworks. The rotational corrections are required in systems such as diatomic (HX) and nonlinear triatomic molecules (HXY), where localized broken-symmetry nuclear orbitals have a lower energy than delocalized orbitals with the correct symmetry. By restoring rotational symmetry with the proposed NOCI approach, we demonstrate significant improvements in proton binding energy predictions at the HF level, with average rotational corrections of 0.
View Article and Find Full Text PDFChemical Bonding and Dynamic Structural Fluxionality of a Boron-Based BAl Cluster.
Molecules
December 2024
Department of Chemical and Materials Engineering, Lyuliang University, Lishi 033001, China.
We studied the boron-based composite cluster BAl doped with Al atoms. The global minimum structure of the BAl cluster is a three-layer structure, consisting of three parts: an Al unit, a B ring and an isolated Al atom. Charge calculations analysis shows that the cluster can be expressed as [Al][B][Al], has 6π/6σ double aromaticity and follows the (4+2) Hückel rule.
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