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

Martin Breza; Anton Gatial

doi:10.2478/acs-2024-0008

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

Acta Chimica Slovaca

Volume 17 (2024): Issue 1 (January 2024)

By: Martin Breza and Anton Gatial

Open Access

|Nov 2024

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.

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Articles in this issue

DOI: https://doi.org/10.2478/acs-2024-0008 | Journal eISSN: 1339-3065 | Journal ISSN: 1337-978X

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Language: English

Page range: 63 - 67

Published on: Nov 17, 2024

Published by: Slovak University of Technology in Bratislava

In partnership with: Paradigm Publishing Services

Publication frequency: 1 issue per year

Keywords:

Coupled Cluster,

isotopic labeling,

geometry optimization,

vibration transitions

Related subjects:

Chemistry,

Chemistry, other

© 2024 Martin Breza, Anton Gatial, published by Slovak University of Technology in Bratislava
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Volume 17 (2024): Issue 1 (January 2024)