Izlaganje sa skupa

Pi Charge Distribution from Molecular Topology and Pi Orbital Electronegativity

M. Marsili ; Organisch Chemisches Institut der Technischen Universitat Munchen, D-8046 Garching, West Germany
J. Gasteiger ; Organisch Chemisches Institut der Technischen Universitat Munchen, D-8046 Garching, West Germany

Sažetak

The automatic and computer-aided prediction of reactivity by
means of a few basic atomic parameters is achieved. Considering
that only the topology of a molecule is required for the computation
it is evident that PEOE (partial equalization of orbital electronegativity)
and SD-POE (sigma dependent POE) models proposed by
the authors together establish a valid alternative to the presently
available, time consuming quantum mechanical procedures.
Furthermore, this approach gives a new insight into the interaction
between a and it electrons which seems worthy of further
investigation. In addition, we have revived the concept of orbital
electronegativity, especially in the case of the Jt electrons for which
no calculation based on POE (pi orbital electronegativy) has, up to
now, ever been performed.

Ključne riječi

Hrčak ID:

194474

URI

https://hrcak.srce.hr/194474

Datum izdavanja:

25.1.1981.

Posjeta: 1.293 *