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Updated: Nov 8, 2025

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Competitive and cooperative n →π* and n →σ* interactions in benzaldehyde-formaldehyde: rotational characterization
Hao Wang1, Juan Wang, Junhua Chen
1School of Chemistry and Chemical Engineering, Chongqing University, Daxuecheng South Rd. 55, 401331, Chongqing, China. qian.gou@cqu.edu.cn.
Abstract:
The rotational spectrum of the 1 : 1 benzaldehyde-formaldehyde complex has been investigated by pulsed jet Fourier transform microwave spectroscopy combined with ab initio calculations. The two most stable isomers were observed, with the relative abundance ratio NI/NII≈ 3/1 estimated with intensity measurements. Both observed isomers are stabilized by one dominating O[double bond, length as m-dash]CO tetrel bond (n →π* interaction) and one secondary C-HO hydrogen bond. Natural bond orbital analysis and electron localization function analysis were applied to characterize the nature of the noncovalent interactions in the target complex.
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