scholarly journals Medium Effects on the Molecular Electronic Structure. III. Quantum-Chemical Analysis of Solvent-Induced13C NMR Chemical Shift Changes of Some Polyene Compounds

1990 ◽  
Vol 63 (5) ◽  
pp. 1335-1341 ◽  
Author(s):  
Minoru Sakurai ◽  
Hajime Hoshi ◽  
Yoshio Inoue ◽  
Riichirô Chûjô
Keyword(s):  
Electronic Structure ◽  
Chemical Shift ◽  
Chemical Analysis ◽  
Quantum Chemical ◽  
Molecular Electronic ◽  
Medium Effects ◽  
Quantum Chemical Analysis ◽  
Nmr Chemical Shift ◽  
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.

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