A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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-tekijät tai -toimittajat

Lundell, Jan

Julkaisun tiedot

Julkaisun kaikki tekijät tai toimittajat: Krupa, Justyna; Wierzejewska, Maria; Lundell, Jan

Lehti tai sarja: Molecules

eISSN: 1420-3049

Julkaisuvuosi: 2022

Ilmestymispäivä: 13.01.2022

Volyymi: 27

Lehden numero: 2

Artikkelinumero: 495

Kustantaja: MDPI AG

Julkaisumaa: Sveitsi

Julkaisun kieli: englanti

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

Julkaisun avoin saatavuus: Avoimesti saatavilla

Julkaisukanavan avoin saatavuus: Kokonaan avoin julkaisukanava

Julkaisu on rinnakkaistallennettu (JYX): https://jyx.jyu.fi/handle/123456789/79503

Tiivistelmä

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.

YSO-asiasanat: vetysidokset; spektroskopia; laskennallinen kemia; ilmakemia; hapot

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

Tieteenalat: