Calorimetric and computational study of sulfur-containing six-membered rings.
Calorimetric and computational study of sulfur-containing six-membered rings.
复制标题
含硫六元环的量热和计算研究。
DOI：
10.1039/b311507k
复制
发表时间：
2005
影响因子：
46.2
通讯作者：
M. Roux
中科院分区：
文献类型：
--
作者：
E. Juaristi;R. Notario;M. Roux
热化学数据，特别是含氧和含硫的六元杂环的形成过程，提供了有关这些类型化合物之间的对比行为（结构，构象和反应性）的因素的基本信息。正确理解的实验观察需要理论建模，以确认的空间，电子，静电和立体电子相互作用的相对重要性，是负责的杂环化合物的形成的histopies。
Thermochemical data, and in particular the enthalpies of formation of oxygen- and sulfur-containing six-membered heterocycles provide essential information on the factors responsible for the contrasting behavior (structural, conformational and reactivity) between these types of compounds. A proper understanding of the experimental observations requires theoretical modeling in order to confirm the relative importance of the steric, electronic, electrostatic and stereoelectronic interactions that are responsible of the enthalpies of formation for the heterocyclic compounds of interest.