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Parity violating energy difference for mirror conformers of DABCO linker between two M2+ cations (M = Zn, Cd, and Hg)
Irina V Mirzaeva1, Svetlana G Kozlova1
1Nikolaev Institute of Inorganic Chemistry, Siberian Branch of Russian Academy of Sciences, Lavrentyev Ave., 3, RU-630090 Novosibirsk, Russian Federation.
Abstract:
We have studied the potential energy surface of 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 cations have been performed. The right-twisted conformers of are more stable than the left-twisted ones. The increase in PVED with the nuclear charge of the transition metal atom M (Z ) is discussed.
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