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Twin states and conical intersections in linear polyenes
Intersystem crossing at singlet conical intersections
The electronic origin of the dual fluorescence in donor-acceptor substituted benzene derivatives.
- S. Cogan, S. Zilberg, Y. Haas
- Chemistry, PhysicsJournal of the American Chemical Society
- 18 February 2006
The origin of the dual fluorescence of DMABN (dimethylaminobenzonitrile) and other benzene derivatives is explained by a charge transfer model based on the properties of the benzene anion radical, supporting the twisted intramolecular charge transfer (TICT) model.
Stability of polynitrogen compounds: the importance of separating the sigma and pi electron systems.
Natural bond analysis indicates that the exocyclic NO bonds can assume a single or double bond character, depending on the ring system, which tends to be more stable than the neutral cyclo-N(6).
ELECTRONIC SPECTRUM OF ANTHRACENE : AN AB-INITIO MOLECULAR ORBITAL CALCULATION COMBINED WITH A VALENCE BOND INTERPRETATION
The properties of the two lowest excited singlet states of anthracene, S I ( 'BI J and S2(IB2J, and the first triplet state, T I (3B~u) , were calculated at the CIS/3-21G level of theory. The main…
The Nature of the Intramolecular Charge Transfer Excited State in p-Pyrrolocyanobenzene (PBN) and Other Derivatives of Benzene Substituted by Electron Donor and Acceptor Groups
The title compound is a representative of a family of molecules known to exhibit dual fluorescence in polar solvents. A theoretical analysis of these compounds, in which benzene is substituted by an…
Locating conical intersections relevant to photochemical reactions
Carbonate and carbonate anion radicals in aqueous solutions exist as CO3(H2O)62- and CO3(H2O)6˙- respectively: the crucial role of the inner hydration sphere of anions in explaining their properties.
- S. Zilberg, Amir Mizrahi, D. Meyerstein, H. Kornweitz
- ChemistryPhysical chemistry chemical physics : PCCP
- 4 April 2018
The very large difference in the hydration energies of CO32- and CO3˙- which causes the very large differences in the length of the C-OH-O hydrogen bonds suggests that the oxidations by CO3- proceed via the inner sphere mechanism.
The Singlet-State Photophysics and Photochemistry of Polyenes: Application of the Twin-State Model and of the Phase-Change Theorem
The A(21Ag) state of polyenes has been shown by Kohler and co-workers to be of central importance for the understanding of polyene photophysics and photochemistry. The twin-state model is used to…
Formation of the cyclo-Pentazolate N5- Anion by High-Energy Dissociation of Phenylpentazole Anions
The recent successful preparation of the cyclo-pentazolate N 5 - anion (cyclo-N 5 - ) by the dissociation of the p-pentazolylphenolate anion using high-energy collisions is accounted for by…