Electronic structure of non-alternant hydrocarbons, their analogues and derivatives. VIII.

1966 ◽  
Vol 31 (5) ◽  
pp. 2259-2263 ◽  
Author(s):  
J. Michl ◽  
R. Zahradník
Keyword(s):  
Electronic Structure ◽  
Alternant Hydrocarbons

Electronic structure of non-alternant hydrocarbons, their analogues and derivatives—X

Tetrahedron ◽  
1966 ◽  
Vol 22 (4) ◽  
pp. 1355-1366 ◽  
Author(s):  
R. Zahradník ◽  
J. Michel ◽  
J. PancíŘ
Keyword(s):  
Electronic Structure ◽  
Alternant Hydrocarbons

Quantum chemical studies in the design of organic metals. III. Odd-alternant hydrocarbons - The phenalenyl (ply) system

1975 ◽  
Vol 28 (11) ◽  
pp. 2343 ◽  
Author(s):  
RC Haddon
Keyword(s):  
Electronic Structure ◽  
Structural Change ◽  
Ground State ◽  
Quantum Chemical ◽  
Low Energy ◽  
Organic Metals ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Alternant Hydrocarbons ◽  
Equilibrium Geometries

The MINDO/3 SCF MO method has been used to investigate the equilibrium geometries, electronic structure and ground state properties of ply and its univalent ions. The results indicate that ply has a low energy of disproportionation and that electron addition or removal leads to little structural change. From an analysis of the results it is concluded that odd-alternant hydrocarbons, and systems based on the ply nucleus in particular, have many of the characteristics which are considered to be important in the design of organic metals and superconductors.

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