On the nucleophilicity of boryllithium compounds. A theoretical study
Author
dc.contributor.author
Jaramillo, Paula
Author
dc.contributor.author
Pérez, Patricia
Author
dc.contributor.author
Fuentealba Rosas, Patricio
Admission date
dc.date.accessioned
2018-12-20T14:05:57Z
Available date
dc.date.available
2018-12-20T14:05:57Z
Publication date
dc.date.issued
2009
Cita de ítem
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Journal of Physical Chemistry A, Volumen 113, Issue 24, 2018, Pages 6812-6817
Identifier
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10895639
Identifier
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10.1021/jp900945k
Identifier
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https://repositorio.uchile.cl/handle/2250/153834
Abstract
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Boron compounds are widely used in synthetic chemistry. The synthesis of the compounds is relatively easy, presenting thermodynamic stability and synthetic versatility. Almost all of them show electrophilic reactivity. Recently, some boryllithium species have been reported as a base or a nucleophile in reaction with organic electrophiles in SN2 reactions. In the present work, the proton affinity (PA) of boryllithium compounds was calculated. These values can be useful as theoretical reference values and to provide valuable complementary information for the interpretation and discussion of the basicity of these compounds. The proton affinity was calculated using a theoretical method based on density functional theory and high-level theoretical methods through MP2 and G2MP2 levels of theory. In addition, some global and local reactivity indexes based on density functional theory (DFT) on boryllithium compounds were studied. In order to compare and discuss the chemical reactivity of these