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

Результат исследования: Научные публикации в периодических изданияхстатья

4 Цитирования (Scopus)

Аннотация

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.

Язык оригиналаанглийский
Страницы (с-по)110-115
Число страниц6
ЖурналChemical Physics Letters
Том687
DOI
СостояниеОпубликовано - 1 ноя 2017

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