The role of tautomerization in acetylacetone as a complexing agent: Theoretical perspectives

Aned de Leon; M. C. Acosta-Enríquez; Abraham F. Jalbout; A. Apolinar-Iribe; S. J. Castillo

doi:10.1016/j.theochem.2010.07.013

The role of tautomerization in acetylacetone as a complexing agent: Theoretical perspectives

Aned de Leon^*, M. C. Acosta-Enríquez, Abraham F. Jalbout, A. Apolinar-Iribe, S. J. Castillo

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Resumen

The interaction between CdS and acetylacetone as a complexing agent is examined. We have performed conformational searches, optimizations and frequency calculations in the MP2/LANL2DZ level of theory. The importance of acetylacetone lies in its ability to tautomerize and form stable compounds through the accessibility of the physical position of its oxygens.

Idioma original	Inglés
Páginas (desde-hasta)	90-93
Número de páginas	4
Publicación	Journal of Molecular Structure: THEOCHEM
Volumen	957
N.º	1-3
DOI	https://doi.org/10.1016/j.theochem.2010.07.013
Estado	Publicada - oct. 2010

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abstract = "The interaction between CdS and acetylacetone as a complexing agent is examined. We have performed conformational searches, optimizations and frequency calculations in the MP2/LANL2DZ level of theory. The importance of acetylacetone lies in its ability to tautomerize and form stable compounds through the accessibility of the physical position of its oxygens.",

keywords = "Acetylacetone, CdS, Complexing agent, Tautomers",

author = "{de Leon}, Aned and Acosta-Enr{\'i}quez, {M. C.} and Jalbout, {Abraham F.} and A. Apolinar-Iribe and Castillo, {S. J.}",

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T2 - Theoretical perspectives

AU - de Leon, Aned

AU - Acosta-Enríquez, M. C.

AU - Jalbout, Abraham F.

AU - Apolinar-Iribe, A.

AU - Castillo, S. J.

PY - 2010/10

Y1 - 2010/10

N2 - The interaction between CdS and acetylacetone as a complexing agent is examined. We have performed conformational searches, optimizations and frequency calculations in the MP2/LANL2DZ level of theory. The importance of acetylacetone lies in its ability to tautomerize and form stable compounds through the accessibility of the physical position of its oxygens.

AB - The interaction between CdS and acetylacetone as a complexing agent is examined. We have performed conformational searches, optimizations and frequency calculations in the MP2/LANL2DZ level of theory. The importance of acetylacetone lies in its ability to tautomerize and form stable compounds through the accessibility of the physical position of its oxygens.

KW - Acetylacetone

KW - CdS

KW - Complexing agent

KW - Tautomers

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U2 - 10.1016/j.theochem.2010.07.013

DO - 10.1016/j.theochem.2010.07.013

M3 - Artículo

SN - 0166-1280

VL - 957

SP - 90

EP - 93

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

The role of tautomerization in acetylacetone as a complexing agent: Theoretical perspectives

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