Results 251 to 260 of about 149,392 (288)

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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HOMO-LUMO photosensitization analyses of coronene-cytosine complexes

Main Group Chemistry, 2021
Photosensitization analyses of models of (–HC = CH–) n assisted coronene-cytosine complexes assigned by Cor-n-Cyt; n varying by 0, 1, 2, and 3, were investigated in this work by performing density functional theory (DFT) calculations.
Mirzaei, Mahmoud, Rasouli, Amir Hossein, Saedi, Afsoon   +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
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Paratropicity and antiaromaticity: role of the homo-lumo energy gap

Tetrahedron, 1985
Abstract 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, Amatzya Y. Meyer, Mordecai Rabinovitz   +2 more
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Novel cyclopentadithiophene dimers with small HOMO-LUMO gaps

Synthetic Metals, 2003
Cyclopentadithiophene 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, Y. Yonezawa, H. Igarashi, K. Okada   +3 more
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Structural, spectral, thermodynamical, NLO, HOMO, LUMO and NBO analysis of fluconazole

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015
Fluconazole is an efficient antifungal drug used in the treatment and prevention of superficial and systemic fungal infections. The molecular structure, fundamental vibrational wavenumber and intensity of the vibrational bands are interpreted, aided by density functional theory method.
K, Chandrasekaran, R, Thilak Kumar
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