Practical Ab Initio Methods for Molecular Electronic Structure Studies. I. An Overview

1997 ◽  
pp. 85-108 ◽  
Author(s):  
S. Wilson
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Methods ◽  
Molecular Electronic ◽  
Molecular Electronic Structure

Molecular electronic structure of subphthalocyanine macrocycles

2000 ◽  
Vol 04 (06) ◽  
pp. 611-620 ◽  
Author(s):  
V. R. FERRO ◽  
L. A. POVEDA ◽  
R. H. GONZÁLEZ-JONTE ◽  
J. M. GARCIA DE LA VEGA ◽  
T. TORRES ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Central Region ◽  
Quantum Chemical ◽  
Theoretical Calculations ◽  
Molecular Electronic ◽  
X Ray ◽  
Compositional Changes ◽  
Molecular Electronic Structure ◽  
Semiempirical Mndo

Quantum chemical calculations at semiempirical (MNDO methods) and ab initio (6-31G and STO-3G basis ses) levels have been performed on boron(III) subphthalocyanines 1-10. Theoretical calculations predict a cone-shaped structure for these compounds independently of the kind of peripheral substitution and even of compositional changes in the central region of the macrocycle (for example, substitution of the boron atom by two hydrogens). The theoretical calculations are in excellent agreement with previous X-ray determinations.

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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