Generation and Characterization of the C3 O2 - Anion with an Unexpected Unsymmetrical Structure.

Lina WangSudip PanBo LuXuelin DongHongmin LiGuohai DengXiaoqing ZengMingfei ZhouGernot Frenking

Published in: Angewandte Chemie (International ed. in English) (2021)

The carbon suboxide anion C3 O2 - is generated in solid neon matrix. It is characterized by infrared absorption spectroscopy as well as quantum chemical calculations to have a planar Cs structure where two CO groups with significantly different bond lengths and angles are attached in a zigzag fashion to the central carbon atom. Bonding analysis indicates that it is best described by the bonding interactions between a neutral CO in a triplet excited state and a doublet excited state of CCO- .

Keyphrases

molecular dynamics
ionic liquid
density functional theory
high resolution
energy transfer
monte carlo
molecular dynamics simulations
single molecule
solid state