A combined extraction and DFT study on the complexation of H3O+ with a hexaarylbenzene-based receptor

作者:Toman Petr; Makrlik Emanuel*; Vanura Petr; Kasicka Vaclav; Rathore Rajendra
来源:Monatshefte fur Chemie, 2010, 141(7): 737-741.
DOI:10.1007/s00706-010-0313-5

摘要

From extraction experiments in the two-phase water/nitrobenzene system and gamma-activity measurements, the stability constant of a hexaarylbenzene-based receptor center dot H3O+ complex species dissolved in nitrobenzene saturated with water was determined. By using quantum-mechanical density functional level of theory (DFT) calculations, the most probable structures of this complex were derived.

  • 出版日期2010-7