Title of article :
Evolution of IR spectra of a weakly-bound OCO···HCl complex with increasing CO2 density from the gas to liquid phase
Author/Authors :
Rutkowski، K. S. نويسنده , , Koll، A. نويسنده , , Tokhadze، K. G. نويسنده , , Lipkowski، P. نويسنده , , Ahmedjonov، R. نويسنده , , Kulieva، M. نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2001
Abstract :
In the crystal of the 2:2 complex of 1,5,7-triazabicyclo[4.4.0]dec-5-ene with 5,5ʹ-dibromo2,2ʹ-biphenol a cooperative inter-intra-molecular hydrogen-bonded system is formed. The intermolecular hydrogen bonds are relatively long [2.708(6) and 2.895(7)] and do not show large proton polarizability. The intramolecular OHO- hydrogen bond is relatively short [2.489 (6)]. The structure of the complex is very well reflected in its FT-IR spectrum in the solid. On the basis of the FT-IR and 1H NMR studies of the complex in chloroform and in acetonitrile a structure different than in the solid is proposed. DFT structures of both isolated ions in their ground electronic states at the B3LYP/6-31++G(d,p) level are employed to follow the effects of the hydrogen bonding on the intrinsic ionic structures.
Keywords :
Complex , Hydrogen bond , CO2 , liquid phase , IR spectra , HCl
Journal title :
Journal of Molecular Structure
Journal title :
Journal of Molecular Structure