Results 211 to 220 of about 89,778 (250)

Linking the HOMO-LUMO gap to torsional disorder in P3HT/PCBM blends

The Journal of Chemical Physics, 2015
The electronic structure of [6,6]-phenyl C61 butyric acid methyl ester (PCBM), poly(3-hexylthiophene) (P3HT), and P3HT/PCBM blends is studied using soft X-ray emission and absorption spectroscopy and density functional theory calculations. We find that annealing reduces the HOMO-LUMO gap of P3HT and P3HT/PCBM blends, whereas annealing has little effect
John A. McLeod, Amy L. Pitman, Ernst Z. Kurmaev, Larisa D. Finkelstein, Ivan S. Zhidkov, Achilleas Savva, Alexander Moewes   +6 more
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Absence of HOMO/LUMO Transition in Charge-Transfer Complexes of Thienoacenes

The Journal of Physical Chemistry A, 2021
In charge-transfer complexes, transition from the donor highest occupied molecular orbital (HOMO) to the acceptor lowest unoccupied molecular orbital (LUMO) gives the charge-transfer absorption. However, in tetracyanoquinodimethane (TCNQ) complexes of thienoacenes, comparison of the observed and calculated charge-transfer absorption demonstrates that ...
Yu Kato, Hidetoshi Matsumoto, Takehiko Mori   +2 more
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Are HOMO–LUMO gaps reliable indicators of explosive impact sensitivity?

Journal of Molecular Modeling, 2021
A 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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Molecules with Exceptionally Small HOMO–LUMO Gaps

Angewandte Chemie International Edition, 2005
AbstractFor Abstract see ChemInform Abstract in Full Text.
Dmitrii F, Perepichka, Martin R, Bryce
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HOMO-LUMO transitions in solvated and crystalline picene

The Journal of Chemical Physics, 2012
The optical properties of picene at ambient conditions have been investigated through the measurement of UV/Vis absorption and fluorescence spectra and of excitation profiles, using one- and two-photon excitation, in solution and in the crystal phase.
Samuele Fanetti, Margherita Citroni, Roberto Bini, Lorenzo Malavasi, Gianluca A. Artioli, POSTORINO, Paolo   +5 more
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Spectroscopic properties, NLO, HOMO–LUMO and NBO of maltol

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014
Maltol (3-hydroxy-2-methyl-4pyrone) is widely known as metal ions chelator with many practical applications in catalysis, medicine and food chemistry. The FTIR and FT-Raman spectra of maltol have been recorded in the region 4000-400 and 4000-50 cm(-1), respectively.
V, Krishnakumar, D, Barathi, R, Mathammal, J, Balamani, N, Jayamani   +4 more
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The infrared HOMO–LUMO gap of germanium clusters

Chemical Physics Letters, 1998
Abstract 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, H. Kawamata, F. Hayakawa, A. Nakajima, K. Kaya   +4 more
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Molecular structure, vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 2-aminobenzimidazole

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2011
WOS: 000297450400024PubMed ID: 21981941In the present work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and HOMO-LUMO analysis of 2-aminobenzimidazole (2-ABD).
M Karabacak, M Cinar, N Sundaraganesan   +2 more
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Proaromaticity: Organic Charge‐Transfer Chromophores with Small HOMO–LUMO Gaps

Chemistry – A European Journal, 2010
AbstractNovel 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, Bures, F, Jarowski, PD, Schweizer, WB, Boudon, C, Gisselbrecht, J-P, Diederich, FCC   +6 more
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Tuning the HOMO–LUMO gap of donor-substituted benzothiazoles

Tetrahedron Letters, 2014
A 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, Ramesh Maragani, Rajneesh Misra   +2 more
openaire   +3 more sources