Related Experiment Video
Updated: Jan 16, 2026

Preparation of a Corannulene-functionalized Hexahelicene by CopperI-catalyzed Alkyne-azide Cycloaddition of Nonplanar Polyaromatic Units
Published on: September 18, 2016
Comprehensive Quantum Chemical Analysis of the Microwave and Infrared Spectra of Cyclopropenone
Kemal Oenen1,2,3, Subhasish Das1, Klaus R Liedl2
1Institute for Theoretical Chemistry, University of Stuttgart , Pfaffenwaldring 55 ,D-70569 Stuttgart, Germany.
Abstract:
Rovibrational configuration interaction theory including up to sextuple excitations has been used to study, simulate, and analyze the rotational spectrum and low-lying rovibrational states of cyclopropenone. This molecule has been repeatedly discovered in space, experimentally investigated in the laboratory, and was subject to theoretical studies. However, a comprehensive ab initio study of its microwave spectrum and rovibrational transitions in the far-infrared region has not yet been provided. A line list with about 3 million rovibrational transitions has been generated, covering temperature ranges between 10 and 300 K. Furthermore, this study reports highly accurate geometrical parameters, fundamental vibrational transitions, and spectroscopic constants. All calculations rely on a multidimensional potential energy surface including up to 4-mode coupling terms being obtained from explicitly correlated coupled-cluster theory including core correlation effects and estimates for high-order excitations. The computed results were validated against available experimental data, showing excellent agreement for most properties.
Related Concept Videos
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR
Mass Spectrometry: Cycloalkane Fragmentation
For example, cyclohexane molecular ions have a mass-to-charge ratio (m/z) of 84, which tends to produce a stronger signal than linear alkanes like hexane. This stability comes from...
Aromatic Hydrocarbon Cations: Structural Overview
Removing one hydrogen from the intervening CH2 group...
IR and UV–Vis Spectroscopy of Aldehydes and Ketones
Aromatic Hydrocarbon Anions: Structural Overview
Due to the absence of continuous...
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

