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  1. 2 Open Chemistry

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  1. 1 2005

  2. 1 2004

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  1. 2 Mracec M.

  2. 2 Pacureanu L.

  3. 1 Simon Z.

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Aromatic λ3 heterocycles XIV. Fosfinine-ether macrocyclesheterocycles XIV. Fosfinine-ether macrocycles

100%
Pacureanu L., Mracec M.
Open Chemistry
|
2005
|
vol. 3
|
issue 1
174-187
EN
The geometry and electronic structure of several phosphinine-ether macrocycles were investigated at semiempirical level. The calculated geometries are in good agreement with experimental data. Compared to phosphinine, the coordinative abilities of phosphinineether macrocycles based on energy considerations suggest a little lowered π acceptor character, while π donor character is improved. The molecular environment causes a significant mixing of phosphinine and phenyl substituent π levels. The geometry and electronic properties of phosphinine-ether macrocycles can provide significant host coordination properties for guest species.
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Aromatic heterocycles XII. Semiempirical PM3 study of Diels-Alder cycloaddition reaction of substituted phosphabenzenes

81%
Pacureanu L., Mracec M., Simon Z.
Open Chemistry
|
2004
|
vol. 2
|
issue 1
34-51
EN
We report the results of a semiempirical PM3 study of the 1,4 cycloaddition reaction of substituted λ3-phosphabenzenes with alkynes. The influence of the nature, position and steric hindrance of substituents on the reaction energy is studied. Except for some values, the results are in reasonable agreement with experimental observations and electronic effects of substituents.
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