| Autor: |
Tarun Kumar Roy, Kuntal Chatterjee, Jai Khatri, Gerhard Schwaab, Martina Havenith |
| Jazyk: |
angličtina |
| Rok vydání: |
2021 |
| Předmět: |
|
| Zdroj: |
AIP Advances, Vol 11, Iss 11, Pp 115112-115112-9 (2021) |
| Druh dokumentu: |
article |
| ISSN: |
2158-3226 |
| DOI: |
10.1063/5.0066419 |
| Popis: |
The mass-selective infrared (IR) spectra of oxazole-(D2O)n≤2 complexes embedded in helium droplets are recorded in the spectral range of 2565–2800 cm−1. The experimental IR spectra are assigned by comparing with quantum chemical calculations at the MP2/6-311++G(d,p) level of theory. Here, we show that in the case of the 1:1 oxazole-D2O dimer, the water molecule binds to the N atom of the heterocyclic ring via a N⋯DO hydrogen bond (H-bond). However, in the oxazole-(D2O)2 trimer, the water dimer forms N⋯DO and CH⋯O H-bonds with the N atom and adjacent CH group, respectively, leading to the formation of a seven-membered ring. We compare these results with those of our recently reported isoxazole-(water)n≤2 complexes to demonstrate differences in the hydration motif of these two structural isomers. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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