Parity violating energy difference for mirror conformers of DABCO linker between two M2+ cations (M = Zn, Cd, and Hg)

Результат исследования: Научные публикации в периодических изданияхстатья

1 Цитирования (Scopus)


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.

Язык оригиналаанглийский
Номер статьи214302
Число страниц6
ЖурналJournal of Chemical Physics
Номер выпуска21
СостояниеОпубликовано - 7 дек 2018