ISSN:
1432-2234
Keywords:
Key words: Aromatic nitration
;
Electron transfer
;
Quantum dynamics
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract. Electron transfer (ET) from toluene to the nitronium ion in the region of van der Waals intermolecular distances has been investigated by a quantum dynamical analysis performed on potential-energy surfaces computed at the ab initio multireference configuration interaction level. The results show that ET is very fast, occurring on a timescale of a few picoseconds. This has important implications for the mechanism of aromatic nitration: the ET path can compete efficiently with the direct attack of the nitronium ion to the aromatic substrate to yield the Wheland intermediate and that could explain some unsettled points in the mechanism of aromatic nitration.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140000141
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