منابع مشابه
Radical Cations?
The electron impact-induced fragmentation of 2,2-dimethyland 2-ethyI-l,findandione, 1 and 2, and their isomers, 3-isopropylideneand 3-propylidenephthalide, 3 and 4, respectively, was studied in detail by mass-analysed ion kinetic energy (MIKE) and collision-induced dissociation (CID-MIKE) spectrometry, including 'H and I3Clabelled analogues of 1 and 2. In all regimes of internal energy, the mol...
متن کاملHomoconjugation in Radical Cations
Recent studies of nuclear spin polarization effects in cyclopropane derivatives have provided considerable information on the structure as well as the spin and charge density distributions in this class of radical ca,tions. In the present work we report an extension of the frontier MO/perturbation MO theory of homoconjugation to include such species in an attempt to rationalize further the expe...
متن کاملDimer radical cations of indole and indole-3-carbinol: localized and delocalized radical cations of diindolylmethane.
Extending our previous study on the title species (J. Phys. Chem. A2010, 114, 6787), we investigated the dimer cations that are formed on oxidation of the glucobrassin derivatives indole-3-carbinol (I3C) and diindolylmethane (DIM) and of parent indole (I). Radiolysis in ionic liquid and Ar matrices shows that, at sufficiently high concentrations and/or on annealing the solid glasses, intense in...
متن کاملSubstituent effects in pericyclic reactions of radical cations: the ring opening of 3-substituted cyclobutene radical cations
The substituent effects on the ring-opening reaction of cyclobutene radical cations have been studied at the Becke3LYP/6-31G* level of theory. The effect on the reaction energies and activation energies of the concerted and stepwise pathways of electron-donating substituents such as methyl and methoxy as well as electron-withdrawing substituents such as nitrile and carboxaldehyde in the 3-posit...
متن کاملDFT studies of all fluorothiophenes and their radical cations as candidate monomers for conductive polymers
In this paper, electronic, structural, and spectroscopic properties of mono-, di-, tri-, andtetrafluorothiophenes and their radical cations are studied using the density functional theory andB3LYP method with 6-311++G** basis set. Also the effects of the number and position of thesubstituent on the electrochemical properties of the thiophene ring have been studied usingoptimized structures obta...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Chemical Science
سال: 2015
ISSN: 2041-6520,2041-6539
DOI: 10.1039/c4sc02964j