A1 Journal article (refereed)
Matrix Isolation FTIR and Theoretical Study of Weakly Bound Complexes of Isocyanic Acid with Nitrogen (2022)

Krupa, J., Wierzejewska, M., & Lundell, J. (2022). Matrix Isolation FTIR and Theoretical Study of Weakly Bound Complexes of Isocyanic Acid with Nitrogen. Molecules, 27(2), Article 495. https://doi.org/10.3390/molecules27020495

JYU authors or editors

Publication details

All authors or editors: Krupa, Justyna; Wierzejewska, Maria; Lundell, Jan

Journal or series: Molecules

eISSN: 1420-3049

Publication year: 2022

Publication date: 13/01/2022

Volume: 27

Issue number: 2

Article number: 495

Publisher: MDPI AG

Publication country: Switzerland

Publication language: English

DOI: https://doi.org/10.3390/molecules27020495

Publication open access: Openly available

Publication channel open access: Open Access channel

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/79503

Abstract

Weak complexes of isocyanic acid (HNCO) with nitrogen were studied computationally employing MP2, B2PLYPD3 and B3LYPD3 methods and experimentally by FTIR matrix isolation technique. The results show that HNCO interacts specifically with N2. For the 1:1 stoichiometry, three stable minima were located on the potential energy surface. The most stable of them involves a weak, almost linear hydrogen bond from the NH group of the acid molecule to nitrogen molecule lone pair. Two other structures are bound by van der Waals interactions of N⋯N and C⋯N types. The 1:2 and 2:1 HNCO complexes with nitrogen were computationally tracked as well. Similar types of interactions as in the 1:1 complexes were found in the case of the higher stoichiometry complexes. Analysis of the HNCO/N2/Ar spectra after deposition indicates that the 1:1 hydrogen-bonded complex is prevalent in argon matrices with a small amount of the van der Waals structures also present. Upon annealing, complexes of the 1:2 and 2:1 stoichiometry were detected as well.

Keywords: hydrogen bonds; spectroscopy; computational chemistry; atmospheric chemistry; acids

Free keywords: hydrogen bond; van der Waals interaction; vibrational spectroscopy; computational chemistry; molecular complex; atmospheric chemistry; HNCO

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Ministry reporting: Yes

Reporting Year: 2022

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