Parity violating energy difference for mirror conformers of DABCO linker between two M2+ cations (M = Zn, Cd, and Hg)

Abstract

We have studied the potential energy surface of ${\left[M_{2}DABCO\right]}^{4+}$ cations (M = Zn, Cd, and Hg), which are considered as a model for the DABCO linker in metal-organic frameworks, a new prospective class of materials. Relativistic four-component and two-component calculations of parity violating energy difference (PVED) for twisted isomers of ${\left[M_{2}DABCO\right]}^{4+}$ cations have been performed. The right-twisted conformers of ${\left[M_{2}DABCO\right]}^{4+}$ are more stable than the left-twisted ones. The increase in PVED with the nuclear charge of the transition metal atom M (Z _M ) is discussed.