Identification of GeO Triple Bond in Ge6O– Cluster: Anion Photoelectron Spectroscopy and Theoretical Calculations

• Published in: The journal of physical chemistry letters Vol. 14; no. 11; pp. 2854 - 2861
• Main Authors: Zhao, Li-Juan, Xu, Hong-Guang, Xu, Xi-Ling, Zheng, Wei-Jun
• Format: Journal Article
• Language: English
• Published: American Chemical Society 23.03.2023
• Subjects: Physical Insights into Chemistry, Catalysis, and Interfaces
• DOI: 10.1021/acs.jpclett.3c00207
• ISSN: 1948-7185

Unlike CO, which is common in coordination chemistry and organometallic chemistry, little is known about SiO or GeO compounds. Here we report a Ge6O– cluster featuring a GeO triple bond. The structural and chemical bonding properties of Ge6O–/0 are investigated using anion photoelectron spectroscopy and theoretical calculations. Two nearly degenerate isomers have been found for Ge6O–. The lowest-energy structure (6A) can be viewed as an O atom bonding with a tetragonal bipyramidal Ge6. The second one (6B) can be considered as an O atom interacting with a capped trigonal bipyramidal Ge6. Chemical bonding analyses reveal that Ge6O– (6A) can be viewed as a GeO unit interacting with a σ antiaromatic C 2v symmetric tetragonal pyramidal Ge5 3– moiety. Comparisons of the chemical bonding in Ge6O– (6A) with that in Ge5CO– and Ge5MnO– indicate the similar behavior of GeO to CO and MnO in its bonding to the Ge5 3– and Ge5 4– moieties.