scholarly journals A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory (Yamaguchi, Yukio; Osamura, Yoshihiro; Goddard, John D.; Schaefer, Henry F. III)

1995 ◽  
Vol 72 (2) ◽  
pp. A42 ◽  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Ab Initio ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Molecular Electronic ◽  
Molecular Electronic Structure

Multiply charged aromatic cations : The heptalenium dication

1978 ◽  
Vol 31 (2) ◽  
pp. 261 ◽  
Author(s):  
DP Craig ◽  
L Radom ◽  
III HF Schaefer
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Molecular Electronic ◽  
Multiply Charged ◽  
Molecular Electronic Structure

A logical route to multiply charged aromatic cations involves the successive fusion of monopositively charged seven-membered rings, beginning with the tropylium cation C7H7+. Ab initio molecular electronic structure theory has been applied to the second member of the series, the heptalenium dication C12H102+, which is predicted to be bound relative to selected possible fragmentation partners. By suitable synthetic procedures, it should be possible to prepare both the heptalenium dication and perhaps larger members of the series, such as the cyclohepta[b]heptalenium trication C17H133+.

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