在络合剂乙酰丙酮中互变异构化的作用:理论观点

Journal of Molecular Structure-theochem Pub Date : 2010-10-15 DOI:10.1016/j.theochem.2010.07.013

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

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引用次数: 2

摘要

考察了CdS与作为络合剂的乙酰丙酮的相互作用。我们在MP2/LANL2DZ理论层面进行了构象搜索、优化和频率计算。乙酰丙酮的重要性在于它能够通过氧的物理位置进行互变异构并形成稳定的化合物。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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

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.

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