Vibrational spectroscopy and Density Functional Theory (DFT) quantum chemical calculations, have been used to investigate structure and chemical properties of some fluorinated ethers. A good agreement between experimental and theoretical results has been obtained. Interesting conformational behaviour has been observed and interpreted for C-H bonds in difluoromethyl end groups. These effects help in understanding the chemical behaviour of these compounds, since C-H equilibrium bond length and bond dissociation energy (BDE) can be correlated with vibrational properties. (C) 1998 Elsevier Science S.A. All rights reserved.
Vibrational spectra and quantum chemical calculations of some polyfluoroethers / S., Radice; Causa', Mauro; G., Marchionni. - In: JOURNAL OF FLUORINE CHEMISTRY. - ISSN 0022-1139. - STAMPA. - 88:(1998), pp. 127-137. [10.1016/S0022-1139(98)00111-0]
Vibrational spectra and quantum chemical calculations of some polyfluoroethers
CAUSA', Mauro;
1998
Abstract
Vibrational spectroscopy and Density Functional Theory (DFT) quantum chemical calculations, have been used to investigate structure and chemical properties of some fluorinated ethers. A good agreement between experimental and theoretical results has been obtained. Interesting conformational behaviour has been observed and interpreted for C-H bonds in difluoromethyl end groups. These effects help in understanding the chemical behaviour of these compounds, since C-H equilibrium bond length and bond dissociation energy (BDE) can be correlated with vibrational properties. (C) 1998 Elsevier Science S.A. All rights reserved.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
