Variation of chemical shielding with internal coordinates. Applications to diatomic molecules

Abstract

The derivatives of ¹⁹F and ¹³C chemical shielding with respect to internuclear distance in the following diatomic molecules: F₂, ClF, and CO, have been obtained from experimentally observed variation of chemical shifts with temperature in the isolated molecules. A general theory for the temperature dependence of chemical shielding in isolated molecules is given. In all three diatomic molecules considered here, (dσ/dR)_e was found to be negative.