Results 211 to 220 of about 18,272 (254)
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Size-dependent HOMO-LUMO gap oscillation of carbon nanotube with a finite length
Synthetic Metals, 1999Abstract The electronic structure of carbon nanotube(5, 5) with a finite length, is studied on the basis of Huckel molecular orbital method. HOMO-LUMO gap oscillates and decreases as the length l of tube increases, where l is the number of cis -polyene rings of the circumference of carbon nanotube.
Tohru Sato, Motoki Tanaka, Tokio Yamabe
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Are HOMO–LUMO gaps reliable indicators of explosive impact sensitivity?
Journal of Molecular Modeling, 2021A high priority in designing and evaluating proposed explosives is to minimize sensitivity, i.e., vulnerability to unintended detonation due to an accidental stimulus, such as impact. In order to establish a capability for predicting impact sensitivity, there have been numerous attempts to correlate it with some molecular or crystal property or ...
Peter, Politzer, Jane S, Murray
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Excursions of the Fermi Level from the HOMO-LUMO Gap in Finite Systems
Journal of Computational and Theoretical Nanoscience, 2004Karl Sohlberg
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Polyenes with maximum HOMO–LUMO gap
Chemical Physics Letters, 2001Abstract On the basis of a variable neighbourhood search with the AutoGraphiX software, it is conjectured that for even numbers of atoms the fully conjugated acyclic π system of maximum HOMO–LUMO gap is a `comb' in which each vertex of a backbone carries a single pendant edge.
Fowler P. W. +3 more
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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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