International Journal of Quantum Chemistry
International Journal of Quantum Chemistry
5 years ago

Darmstadtium, roentgenium, and copernicium form strong bonds with cyanide

Darmstadtium, roentgenium, and copernicium form strong bonds with cyanide
Kenneth Ruud, Taye B. Demissie
We report the structures and properties of the cyanide complexes of three superheavy elements (darmstadtium, roentgenium, and copernicium) studied using two- and four-component relativistic methodologies. The electronic and structural properties of these complexes are compared to the corresponding complexes of platinum, gold, and mercury. The results indicate that these superheavy elements form strong bonds with cyanide. Moreover, the calculated absorption spectra of these superheavy-element cyanides show similar trends to those of the corresponding heavy-atom cyanides. The calculated vibrational frequencies of the heavy-metal cyanides are in good agreement with available experimental results lending support to the quality of our calculated vibrational frequencies for the superheavy-atom cyanides. Relativistic two- and four-component density-functional theory is used to demonstrate that the superheavy elements darmstadtium, roentgenium, and copernicium form stable complexes with cyanide, providing new insight into the chemistry of these superheavy elements.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/qua.25393

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