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Electronic Absorption Spectra of Radical Ions
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The article was published on 1989-01-01 and is currently open access. It has received 368 citations till now. The article focuses on the topics: Absorption spectroscopy & Ion.read more
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Journal ArticleDOI
The Vibronic Structure of Electronic Absorption Spectra of Large Molecules: A Time-Dependent Density Functional Study on the Influence of “Exact” Hartree−Fock Exchange
Marc Dierksen,Stefan Grimme +1 more
TL;DR: The functional dependence of excited-state geometries and normal modes calculated with time-dependent density functional theory (TDDFT) is investigated on the basis of vibronic structure calculations of the absorption spectra of large molecules as discussed by the authors.
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Mechanistic insight into the photoredox catalysis of anti-markovnikov alkene hydrofunctionalization reactions.
TL;DR: The efforts to understand the key mechanistic aspects of the previously reported alkene hydrofunctionalization reactions using 9-mesityl-10-methylacridinium (Mes-Acr+) as a photoredox catalyst are described and phenylthiyl radical is confirmed to be capable of oxidizing the persistent acridinyl radical.
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Femtosecond dynamics of flavoproteins: charge separation and recombination in riboflavine (vitamin B2)-binding protein and in glucose oxidase enzyme.
Dongping Zhong,Ahmed H. Zewail +1 more
TL;DR: The contrast in time scales for the two structurally different proteins (of the same family) correlates with the distinction in function: hydrophobic recognition of the vitamin in the former requires a tightly bound structure (ultrafast dynamics), and oxidation-reduction reactions in the latter prefer the formation of a charge-separated state that lives long enough for chemistry to occur efficiently.
Journal ArticleDOI
Time-dependent density functional study on the electronic excitation energies of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene, pyrene, and perylene
TL;DR: In this article, the Tamm-Dancoff approximation to TDDFT was used to calculate the electronic excitation energies and oscillator strengths for a series of polycyclic aromatic hydrocarbon radical cations.
Journal ArticleDOI
Wire-like charge transport at near constant bridge energy through fluorene oligomers.
Randall H. Goldsmith,Louise E. Sinks,Richard F. Kelley,Laura J. Betzen,Wenhao Liu,Emily A. Weiss,Mark A. Ratner,Michael R. Wasielewski +7 more
TL;DR: An instance in which the length of the bridge, and therefore the distance over which the electron is transferred, can be varied without significantly changing the energies of the relevant bridge states is reported.