Results 261 to 270 of about 27,503 (307)

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
openaire   +5 more sources

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
openaire   +2 more sources

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
openaire   +2 more sources

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
openaire   +1 more source

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
openaire   +1 more source

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
openaire   +3 more sources

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
openaire   +2 more sources

HOMO–LUMO Gaps of Homogeneous Polycyclic Aromatic Hydrocarbon Clusters

The Journal of Physical Chemistry C, 2019
Recent UV–visible absorption spectral analyses of a series of flame-formed carbon nanoparticles show that these particles exhibit behaviors that can be closely described by the quantum confinement ...
Dongping Chen, Hai Wang
openaire   +1 more source

Anthracene-Based Zwitterion with a Small HOMO–LUMO Energy Gap

Synthesis, 2021
AbstractWe 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, Akihiro Shimizu, Ayane Kayama   +2 more
openaire   +1 more source

Experimente zur HOMO‐LUMO‐Natur von Metall‐Metall‐Bindungen

Angewandte Chemie, 1979
Elektrochemische, röntgenographische und ESR‐Untersuchungen der Metall‐Metall‐Wechselwirkung in den Clustern (1) und (2), RC6H5, führen zu konsistenten Ergebnissen und bestätigen die deutliche energetische Separation von MM‐ und MLigand‐Bindung.
Harald Beurich, Thomas Madach, Felix Richter, Heinrich Vahrenkamp   +3 more
openaire   +1 more source