Abstract
We have studied the potential energy surface of [M2DABCO]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 [M2DABCO]4+ cations have been performed. The right-twisted conformers of [M2DABCO]4+ are more stable than the left-twisted ones. The increase in PVED with the nuclear charge of the transition metal atom M (ZM) is discussed.
Original language | English |
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Article number | 214302 |
Number of pages | 6 |
Journal | Journal of Chemical Physics |
Volume | 149 |
Issue number | 21 |
DOIs | |
Publication status | Published - 7 Dec 2018 |
Keywords
- AB-INITIO
- MOF
- NI
- CO
- CU