Croatica Chemica Acta, Vol. 82 No. 1, 2009.
Original scientific paper
Dipole Polarizabilities of Fluorinated Hydrocarbons
Ladislav Éhn
orcid.org/0000-0001-7393-5294
; Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, SK-84215 Bratislava, Slovakia
Ivan Černušák
orcid.org/0000-0002-6597-3095
; Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, SK-84215 Bratislava, Slovakia
Pavel Neogrády
; Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, SK-84215 Bratislava, Slovakia
Abstract
Dipole polarizabilities of fluorinated C2 and C3 hydrocarbons have been studied using Coupled Cluster theory including single, double and non-iterative triple substitutions (CCSD(T)) – in conjunction with three basis sets: Pol, Z3Pol and HyPol. All molecular geometries were optimized at the MP2/aug-ccpVTZ level. We have found only small effects of electron correlation on electric properties in fluorinated
species. The dipole polarizabilities increase slightly with the increasing fluorination of ethene and propene. For fluorinated ethenes Pol and Z3Pol basis sets give polarizabilities in very good agreement with the literature data.
Keywords
quantum chemistry; dipole polarizability; coupled clusters; hydrocarbons; fluorine
Hrčak ID:
38646
URI
Publication date:
30.6.2009.
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