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 editorsKrupa, Justyna; Wierzejewska, Maria; Lundell, Jan

Journal or seriesMolecules


Publication year2022

Publication date13/01/2022


Issue number2

Article number495

PublisherMDPI AG

Publication countrySwitzerland

Publication languageEnglish


Publication open accessOpenly available

Publication channel open accessOpen Access channel

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


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.

Keywordshydrogen bondsspectroscopycomputational chemistryatmospheric chemistryacids

Free keywordshydrogen bond; van der Waals interaction; vibrational spectroscopy; computational chemistry; molecular complex; atmospheric chemistry; HNCO

Contributing organizations

Related projects

Ministry reportingYes

Reporting Year2022

JUFO rating1

Last updated on 2024-30-04 at 19:26