Darmstadtium, roentgenium, and copernicium form strong bonds with cyanide. Issue 1 (5th May 2017)

• Record Type: Journal Article
• Authors: Demissie, Taye B.; Ruud, Kenneth
• Other Names: Brändas Erkki guestEditor.; Hoffmann Mark R. guestEditor.
• Is Part Of: International journal of quantum chemistry. Volume 118:Issue 1(2018)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2017-05-05
• Subjects: copernicium -- darmstadtium -- relativistic DFT -- roentgenium -- superheavy elements; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.25393
• Languages: English
• ISSNs: 0020-7608

Abstract

Abstract: 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. Abstract : 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.