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首页> 外文期刊>American journal of applied sciences >Intrahydrogen Bonding and Transition States Between Enol and Enethiol Tautomers in P-Thioxoketones
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Intrahydrogen Bonding and Transition States Between Enol and Enethiol Tautomers in P-Thioxoketones

机译：对苯二酚和烯醇互变异构体之间的氢键和过渡态。

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Problem statement: Hydrogen bonding is one of the most important concepts in chemistry because it is crucial to understand many different interactions both in gas phase and in condensed media. A particular subset is presented by the intramolecular hydrogen bonds where two ends of the same molecule interact, resulting in a ringlike structure. Approach: The study involved theoretical investigation of proton transfer and transition states in β-thioxoketones. Both structures of the enol and enethiol tautomers of β-thioxoketones were geometrically optimized then the transition states were obtained. The calculations were done at the B3LYP hybrid and 6-31G(d,p), 6-31+G(d,p), 6-31++G(d,p), 6-311G(d,p), 6-311+G(d,p) and 6-31 1++G(d,p) basis sets. Results: The calculated energies of the enethiol tautomer are higher than those of the enol tautomer for all the thioxoketones studied in this work. The S...O distances are in the order: enethiol > enol > transition state in addition the hydrogen bonding in the enol tautomer is stronger than that in the enethiol tautomer. Conclusion: The interconversion within the tautomeric mixture in these compounds is preferable in the enethiol → enol direction.
机译：问题陈述：氢键是化学中最重要的概念之一，因为了解气相和冷凝介质中的许多不同相互作用至关重要。特定的子集由分子内的氢键表示，其中同一分子的两个末端相互作用，从而形成环状结构。方法：该研究涉及β-噻吩酮中质子转移和过渡态的理论研究。几何优化了β-硫代酮的烯醇和烯硫醇互变异构体的结构，然后获得了过渡态。计算是在B3LYP杂种和6-31G（d，p），6-31 + G（d，p），6-31 ++ G（d，p），6-311G（d，p）， 6-311 + G（d，p）和6-31 1 ++ G（d，p）基础集。结果：对于这项工作中研究的所有硫代酮，烯硫醇互变异构体的计算能量均高于烯醇互变异构体的能量。 S ... O的距离顺序为：烯硫醇>烯醇>过渡态，此外烯醇互变异构体中的氢键比烯硫醇互变异构体中的氢键强。结论：这些化合物的互变异构体混合物在烯硫醇→烯醇方向上的相互转化是优选的。

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