Molecule VI: Sulfonimide or Sulfonamide?

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• 作者：Sten O. Nilsson Lill ; Anders Broo
• 刊名：Crystal Growth & Design
• 出版年：2014
• 出版时间：August 6, 2014
• 年：2014
• 卷：14
• 期：8
• 页码：3704-3710
• 全文大小：297K
• ISSN：1528-7505

文摘

The tautomerism of molecule VI, a benchmark system for crystal structure predictions, has been investigated by the use of computational chemistry. Ab initio and density functional calculations including dispersion corrections show that monomers of molecule VI strongly (11 kcal mol^鈥?) prefer to exist as sulfonamide tautomer, while remarkably the equilibrium is shifted toward sulfonimide tautomers in larger aggregates due to formation of stronger hydrogen bonds for the imide tautomer.