Results 251 to 260 of about 24,331 (288)
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Molecules with Exceptionally Small HOMO–LUMO Gaps
Angewandte Chemie International Edition, 2005AbstractFor Abstract see ChemInform Abstract in Full Text.
Dmitrii F, Perepichka, Martin R, Bryce
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The infrared HOMO–LUMO gap of germanium clusters
Chemical Physics Letters, 1998Abstract The electronic structures of germanium cluster (Gen; n=4–32) were studied by using photoelectron spectroscopy (PES) for Gen−, GenF−, and GenCl−. The halogen atom doping method enables us to determine the HOMO–LUMO gap of the corresponding neutral Gen cluster to be 0.8–1.0 eV around n=30.
Y. Negishi +4 more
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Tuning the HOMO–LUMO gap of donor-substituted benzothiazoles
Tetrahedron Letters, 2014A series of push–pull benzothiazoles were designed and synthesized by the Pd-catalyzed Sonogashira cross-coupling and [2+2] cycloaddition–retroelectrocyclization reactions. The photonic and electrochemical properties of these systems exhibit strong donor–acceptor interaction.
Prabhat Gautam +2 more
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Anthracene-Based Zwitterion with a Small HOMO–LUMO Energy Gap
Synthesis, 2021AbstractWe have designed and synthesized an anthracene-based zwitterion, 2-methyl-2-azoniaanthracene-7-olate. The zwitterion shows amphoteric redox properties and low-energy-light absorption originating from the small HOMO–LUMO energy gap of ca. 1.7 eV.
Ryo Shintani +2 more
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Proaromaticity: Organic Charge‐Transfer Chromophores with Small HOMO–LUMO Gaps
Chemistry – A European Journal, 2010AbstractNovel donor‐ and/or acceptor‐substituted cross‐conjugated carbocycles based on quinoids or expanded quinoids, with radiaannulene perimeters, were prepared and investigated to validate proaromaticity as a concept for reducing HOMO–LUMO gaps in push–pull chromophores.
Wu, Y-L +6 more
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Paratropicity and antiaromaticity: role of the homo-lumo energy gap
Tetrahedron, 1985Abstract Doubly charged systems derived from fused benzenoid polycycles reveal an unquenched delocalization of 4 n π-electrons and hence are predicted to possess antiaromatic character. The magnitude of the paratropic 1 H NMR chemical shifts, due solely to the paramagnetic secondary field sustained in these species, was found to depend linearly upon
Abraham Minsky +2 more
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Novel cyclopentadithiophene dimers with small HOMO-LUMO gaps
Synthetic Metals, 2003Cyclopentadithiophene dimers containing 1,3-dioxalane, ketone, or dicyanovinylene as bridging groups showed red-shifted absorption compared to quaterthiophene in their UV-vis-NIR spectra and bridging groups have large influence on the reduction potentials but not on the oxidation potentials.
M. Kozaki +3 more
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From Oligomers to Polymer: Convergence in the HOMO−LUMO Gaps of Conjugated Oligomers
Organic Letters, 2006[Structure: see text] Extrapolation of HOMO-LUMO gaps for pi-conjugated oligomers at the B3LYP/6-31G(d) level of theory predict accurately (within 0.1-0.2 eV) the band gaps of conjugated polymers only when long (at least 20-mer) pi-conjugated oligomers are used for the extrapolation.
Sanjio S, Zade, Michael, Bendikov
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Angewandte Chemie - International Edition, 2017 The diborene 1 was synthesized by reduction of a mixture of 1,2-di-9-anthryl-1,2-dibromodiborane(4) (6) and trimethylphosphine with potassium graphite.
Sunewang R Wang +2 more
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Effect of Substitution on the Optical Properties and HOMO−LUMO Gap of Oligomeric Paraphenylenes
The Journal of Physical Chemistry A, 2010A series of dialkyl amino benzophenone dimers with various alkyl chain lengths is presented. Gaussian B3LYP/6-31G(d) calculations show that the band gap decreases within the dimer series as a function of the donor group efficiency. Theoretical calculations show that the interaction between phenyl-phenyl rings is more important than simple donor ...
Brian D, Koepnick +2 more
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