Matrix Isolation FTIR and Theoretical Study of Weakly Bound Complexes of Isocyanic Acid with Nitrogen

Krupa, Justyna; Wierzejewska, Maria; Lundell, Jan

doi:10.3390/molecules27020495

Cited by 5 publications

(4 citation statements)

References 85 publications

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“…Two strong bands at 2258.0 and 2252.0 cm −1 in solid Ar or at 2255 cm −1 in solid N 2 (bands of group 3) observed in the region of isocyanic acid vibration [ 26 , 27 ] are attributed to the perturbed HNCO molecule in a complex with C 6 H 4 (OH) 2 ; the bands corresponding to the 1,2-dihydroxybenzene molecule in this complex can be seen in Figure 3 .…”

Section: Resultsmentioning

confidence: 99%

“…In Table 3 , the theoretical wavenumber shifts for the 3a, 3b, and 3c structures are compared with the experimental ones. The HNCO and C 6 H 4 (OH) 2 monomer wavenumbers were taken from references [ 26 , 27 , 32 ]. The anharmonic wavenumbers calculated for C 6 H 4 (OH) 2 are presented in Table S6 .…”

Section: Resultsmentioning

confidence: 99%

“…The wavenumbers from the nitrogen matrix are given in brackets; b the experimental wavenumbers for the monomers were taken from refs. [ 26 , 27 , 32 ]; for the C 6 H 4 (OH) 2 monomer, some anharmonic wavenumbers were used for the Δν exp calculations ( Table S6 ). br = broad band.…”

Section: Figurementioning

confidence: 99%

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UV Laser-Induced Photodecomposition of Matrix-Isolated Salicylhydroxamic Acid: Identification of New Isocyanate Complexes

Sałdyka,

Mielke

2024

Molecules

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Photochemical reactions of salicylhydroxamic acid were induced using tunable UV laser radiation followed by FTIR spectroscopy. Four pairs of co-products were experimentally found to appear in the photolysis: C6H4(OH)NCO⋯H2O (1), C6H4(OH)C(O)N⋯H2O (2), C6H4(OH)2⋯HNCO (3), and C6H4(OH)NHOH⋯CO (4). The comparison of the theoretical spectra with the experimental ones allowed us to determine the structures of the complexes formed in the matrices. The mechanisms of the reaction channels leading to the formation of the photoproducts were proposed. It was concluded that the first step in the formation of the complexes (1), (2), and (3) was the scission of the N-O bond, whereas the creation of complex (4) was due to cleavage of the C-N bond.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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UV Laser-Induced Photodecomposition of Matrix-Isolated Salicylhydroxamic Acid: Identification of New Isocyanate Complexes

Sałdyka,

Mielke

2024

Molecules

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“…Subsequent photoreactions using excitation with a hydrogen lamp led to the formation of three complexes of isocyanic acid: HCNO⋯HNC, HNCO⋯HNC and HNC⋯HOCN. Two papers on HNCO complexes with dinitrogen and sulfur dioxide isolated in argon matrices have been published [ 33 , 34 ]. In both cases, 1:1 complexes exhibited either N-H⋯N or N-H⋯O hydrogen bonds.…”

Section: Introductionmentioning

confidence: 99%

Experimental FTIR-MI and Theoretical Studies of Isocyanic Acid Aggregates

2023

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Homoaggregates of isocyanic acid (HNCO) were studied using FTIR spectroscopy combined with a low-temperature matrix isolation technique and quantum chemical calculations. Computationally, the structures of the HNCO dimers and trimers were optimized at the MP2, B3LYPD3 and B2PLYPD3 levels of theory employing the 6-311++G(3df,3pd) basis set. Topological analysis of the electron density (AIM) was used to identify the type of non-covalent interactions in the studied aggregates. Five stable minima were located on the potential energy surface for (HNCO)2, and nine were located on the potential energy surface for (HNCO)3. The most stable dimer (D1) involves a weak, almost linear N-H⋯N hydrogen bond. Other structures are bound by a N-H⋯O hydrogen bond or by O⋯C or N⋯N van der Waals interactions. Similar types of interactions as in (HNCO)2 were found in the case of HNCO trimers. Among nine stable (HNCO)3 structures, five represent cyclic forms. The most stable T1 trimer structure is characterized by a six-membered ring formed by three N-H⋯N hydrogen bonds and representing high symmetry (C3h). The analysis of the HNCO/Ar spectra after deposition indicates that the N-H⋯O hydrogen-bonded dimers are especially prevalent. Upon annealing, HNCO trimers were observed as well. Identification of the experimentally observed species relied on previous experimental data on HNCO complexes as well as computed data on HNCO homoaggregates’ vibrational spectra.

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Structure and IR spectroscopic properties of complexes of 1,2,4-triazole and 3-amino-1,2,4-triazole with dinitrogen isolated in solid argon

Mucha

Pagacz-Kostrzewa

Krupa

et al. 2023

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Matrix Isolation FTIR and Theoretical Study of Weakly Bound Complexes of Isocyanic Acid with Nitrogen

Cited by 5 publications

References 85 publications

UV Laser-Induced Photodecomposition of Matrix-Isolated Salicylhydroxamic Acid: Identification of New Isocyanate Complexes

UV Laser-Induced Photodecomposition of Matrix-Isolated Salicylhydroxamic Acid: Identification of New Isocyanate Complexes

Experimental FTIR-MI and Theoretical Studies of Isocyanic Acid Aggregates

Structure and IR spectroscopic properties of complexes of 1,2,4-triazole and 3-amino-1,2,4-triazole with dinitrogen isolated in solid argon

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