The hydrogen and fluorine atoms of six fluoroethylenes have been characterized according to their different chemical environment by using ζα,corr, the Mulliken atomic charge corrected to fit the calculated molecular dipole moment. In contrast with the standard Mulliken charges, the ζα,corr 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 ζα,cprr seem to confirm these ideas.
Atomic charges in fluoroethylenes.
CASTIGLIONI, CHIARA;ZERBI, GIUSEPPE
1990-01-01
Abstract
The hydrogen and fluorine atoms of six fluoroethylenes have been characterized according to their different chemical environment by using ζα,corr, the Mulliken atomic charge corrected to fit the calculated molecular dipole moment. In contrast with the standard Mulliken charges, the ζα,corr 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 ζα,cprr seem to confirm these ideas.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.