Acta Chimica Slovaca (ACS) publishes papers on fundamental and applied aspects of chemistry, biochemistry, chemical technology, chemical engineering and process control, biotechnology and food technology. Welcome are also topics which include chemical aspects of materials, physical chemistry and chemical physics, analytical chemistry, macromolecular chemistry and biomedical engineering.

Quantum-chemical studies of infrared spectra of 15N labeled diazene isomers

Martin Breza *, Anton Gatial

10.2478/acs-2024-0008

E-mail: * martin.breza@stuba.sk

Abstract: The geometry of trans-HN=NH, cis-HN=NH and N=NH2 containing no, one or two 15N labeled atoms was optimized. The corresponding infrared vibrations were evaluated using a linear scaling factor. For each of these compounds at least one vibration can be found, which enables to distinguish between heteroisotopic 14N=15N and homoisotopic 14N=14N or 15N=15N species. Independent of the 15N labeling, only trans-conformation should be found in the reaction mixture under equilibrium conditions.

Keywords: Coupled Cluster, isotopic labeling, geometry optimization, vibration transitions

Acta Chimica Slovaca, Vol. 17, No. 1, 2024, pp. 63—67, DOI: 10.2478/acs-2024-0008