Weakly bound complexes of selenophene with water as seen in matrix isolation FTIR

A spectroscopic and computational analysis of the selenophene:water complex is presented. The current study builds upon previous work completed on water complexes of other small heterocycles (furan and thiophene). Here, a computational analysis of the selenophene:water complex found seven unique geometries across multiple levels of theory and basis sets. Matrix isolation FTIR spectra were recorded for the complexes of selenophene with water and its isotopologues in nitrogen and argon. Analysis of these spectra allowed for identification of two structures; one that formed via a standard OH⋯π interaction and the other through a CH⋯O interaction. The full analysis of this data is presented along with a comparison to related complexes. [Display omitted] •Matrix isolation FTIR spectra were recorded for the selenophene:water complex.•Four minimum energy structures of the complex were found in the computational analysis.•Complexes were formed via OH⋯π and CH⋯O interactions in the matrix.