The CH...π interaction in the halothane/ethene complex: a cryosolution infrared and Raman study

The formation of a CHð bonded complex between halothane, CF3CHBrCl, and ethene has been studied in liquid krypton in the temperature range between 119 and 143 K, using infrared and Raman spectroscopy. The standard complexation enthalpy of the 1:1 complex was measured to be −5.0(2) kJ mol−1. The stretching mode of the CH bond involved in the formation of the complex was observed to red shift by 7.2(1) cm−1, while its intensity increased by a factor of 2.1(2). The results are compared with ab initio calculations at the MP2/6-311++G(d,p) and MP2/aug-cc-PVXZ (X = D, T and Q) levels.

Jaar van publicatie:2009

Trefwoorden:A1 Journal article

BOF-keylabel:ja

BOF-publication weight:1

CSS-citation score:2

Authors from:Higher Education

Toegankelijkheid:Closed