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Perspectives on Computational Organic Chemistry

机译:计算有机化学观点

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摘要

The author reviews how his early love for theoretical organic chemistry led to experimental research and the extended search for quantitative correlations between experiment and quantum calculations. The experimental work led to ion pair acidities of alkali-organic compounds and most recently to equilibria and reactions of lithium and cesium enolates in THF. This chemistry is now being modeled by ab initio calculations. An important consideration is the treatment of solvation in which coordination of the alkali cation with the ether solvent plays a major role.
机译:作者回顾了他对理论有机化学的早期热爱如何导致了实验研究以及如何扩展对实验与量子计算之间定量关系的研究。实验工作导致了碱有机化合物的离子对酸性,最近导致了锂和铯烯醇铯盐在THF中的平衡和反应。现在,可以通过从头算来对这种化学进行建模。重要的考虑因素是溶剂化的处理,其中碱阳离子与醚溶剂的配位起主要作用。

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