Matrix Isolation FTIR and Theoretical Study of Weakly Bound Complexes of Isocyanic Acid with Nitrogen
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 N<sub>2</sub>. For the 1:1 stoichiometry, three sta...
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| Format: | Article |
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MDPI AG
2022-01-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/2/495 |
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| author | Justyna Krupa Maria Wierzejewska Jan Lundell |
| author_facet | Justyna Krupa Maria Wierzejewska Jan Lundell |
| author_sort | Justyna Krupa |
| collection | DOAJ |
| description | 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 N<sub>2</sub>. 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/N<sub>2</sub>/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. |
| first_indexed | 2024-03-10T00:50:05Z |
| format | Article |
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| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T00:50:05Z |
| publishDate | 2022-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-876ad376bdf84a2da3857b420634cb642023-11-23T14:52:46ZengMDPI AGMolecules1420-30492022-01-0127249510.3390/molecules27020495Matrix Isolation FTIR and Theoretical Study of Weakly Bound Complexes of Isocyanic Acid with NitrogenJustyna Krupa0Maria Wierzejewska1Jan Lundell2Faculty of Chemistry, University of Wrocław, Joliot-Curie 14, 50-383 Wrocław, PolandFaculty of Chemistry, University of Wrocław, Joliot-Curie 14, 50-383 Wrocław, PolandDepartment of Chemistry, University of Jyväskylä, P.O. Box 35, FI-40014 Jyväskylä, FinlandWeak 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 N<sub>2</sub>. 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/N<sub>2</sub>/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.https://www.mdpi.com/1420-3049/27/2/495hydrogen bondvan der Waals interactionvibrational spectroscopycomputational chemistrymolecular complexatmospheric chemistry |
| spellingShingle | Justyna Krupa Maria Wierzejewska Jan Lundell Matrix Isolation FTIR and Theoretical Study of Weakly Bound Complexes of Isocyanic Acid with Nitrogen Molecules hydrogen bond van der Waals interaction vibrational spectroscopy computational chemistry molecular complex atmospheric chemistry |
| title | Matrix Isolation FTIR and Theoretical Study of Weakly Bound Complexes of Isocyanic Acid with Nitrogen |
| title_full | Matrix Isolation FTIR and Theoretical Study of Weakly Bound Complexes of Isocyanic Acid with Nitrogen |
| title_fullStr | Matrix Isolation FTIR and Theoretical Study of Weakly Bound Complexes of Isocyanic Acid with Nitrogen |
| title_full_unstemmed | Matrix Isolation FTIR and Theoretical Study of Weakly Bound Complexes of Isocyanic Acid with Nitrogen |
| title_short | Matrix Isolation FTIR and Theoretical Study of Weakly Bound Complexes of Isocyanic Acid with Nitrogen |
| title_sort | matrix isolation ftir and theoretical study of weakly bound complexes of isocyanic acid with nitrogen |
| topic | hydrogen bond van der Waals interaction vibrational spectroscopy computational chemistry molecular complex atmospheric chemistry |
| url | https://www.mdpi.com/1420-3049/27/2/495 |
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