π-Electron Chemistry

Electron controlled chemistry

How do electron localization functions describe π-electron delocalization?

Scalar fields provide an intuitive picture of chemical bonding. In particular, the electron localization function (ELF) has proven to be highly valuable in interpreting a broad range of bonding patterns. The discrimination between enhanced or reduced electron (de)localization within cyclic π-conjugated systems remains, however, challenging for ELF. In order to clearly distinguish between the lo...

Electron-induced chemistry of alcohols.

We studied dissociative electron attachment to a series of compounds with one or two hydroxyl groups. For the monoalcohols we found, apart from the known fragmentations in the 6-12 eV range proceeding via Feshbach resonances, also new weaker processes at lower energies, around 3 eV. They have a steep onset at the dissociation threshold and show a dramatic D/H isotope effect. We assigned them as...

Effects of Structure and Partially Localization of the π Electron Clouds of Single-Walled Carbon Nanotubes on the Cation-π Interactions

A C102H30 graphene sheet has been rolled up to construct Single-Walled Carbon NanoTube Fragments (SWCNTFs) as parts of armchair carbon nanotubes by computational quantum chemistry methods. Non-covalent cation-π interactions of the Na+ cation on the central rings of SWCNTFs have investigated. The binding energies of the Na+-SWCNTF complexes versus ...

Low‐energy electron‐impact excitation of the ã 3 B 1u (π→π*) state of ethylene

Articles you may be interested in Rotationally inelastic collisions of Li2(A 1Σ+ u) with Ne: Fully a b i n i t i o cross sections and comparison with experiment A two-state close-coupling calculation of electron-impact excitation of ethylene to the Ii 3 B state. (1T-: 1T*) is carried out using a version of the Schwinger multichannel method develo;:d f?r dlstnbuted-m~mory parallel computers. The...