Atomic charges in fluoroethylenes from molecular-orbital calculations and from infrared intensities

Abstract

The hydrogen and fluorine atoms of six fluoroethylenes have been characterized according to their different chemical environment by using ζαcorr, the Mulliken atomic charge corrected to fit the calculated molecular dipole moment. In contrast with the standard Mulliken charges, the ζαcorr allow hydrogen atoms to be classified into two distinct groups and suggest that fluorine atoms in these molecules are not as negative as it is usually thought. Comparison of observed values of molecular dipole and quadrupole moments and of infrared absorption coefficients with the corresponding values calculated with the use of ζαcprr seem to confirm these ideas.