Basicities of Strong Bases in Water: A Computational Study

Croatica Chemica Acta

Leito, Ivo²  Kaupmees, Karl²  Trummal, Aleksander¹ 

[1] National Institute of Chemical Physics and Biophysics, 10 Rävala Blvd., Tallinn 10143, Estonia;University of Tartu, Institute of Chemistry, 14a Ravila str, 50411 Tartu, Estonia

关键词: superbases;    quantum chemistry in solution;    aqueous basicity;    DBU;   

DOI  :  

学科分类：化学（综合）

来源: Croatica Chemica Acta

【 摘 要 】

Aqueous pKa values of strong organic bases �? DBU, TBD, MTBD, different phosphazene bases, etc �? were computed with CPCM, SMD and COSMO-RS approaches. Explicit solvent molecules were not used. Direct computations and computations with...

【 授权许可】

Unknown