Computational estimation of parity violation effects in a metal-organic framework containing DABCO

作者：Mirzaeva Irina V^*; Kozlova Svetlana G

来源：Chemical Physics Letters, 2017, 687: 110-115.

DOI：10.1016/j.cplett.2017.09.015

• Relativistic quantum chemistry
• Electroweak interactions
• Parity violating energy difference
• Metal-organic framework
• DABCO

It was previously suggested that a metal-organic framework [Zn-2(C8H4O4)(2)center dot 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 [Zn(2)DABCO](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.

• 出版日期2017-11-1