It was previously suggested that a metal-organic framework [Zn2(C8H4O4)2·C6H12N2] could be a possible candidate for observation of parity violation effects related to tunneling of C6H12N2 (DABCO) fragment between chiral twisted states. We have performed relativistic four-component and two-component calculations of parity violating energy (PVE) term for twisted isomers of isolated DABCO molecule and [Zn2DABCO]4+ cation. We also discuss the nature of PVE in these systems with the help of analysis of individual atomic contributions to PVE and visualization of electron chirality density.
|Журнал||Chemical Physics Letters|
|Состояние||Опубликовано - 1 нояб. 2017|