Helium nanodroplet infrared spectroscopy of oxazole-(water)n (n = 1,2) clusters

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 th...

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Autores principales:	Tarun Kumar Roy, Kuntal Chatterjee, Jai Khatri, Gerhard Schwaab, Martina Havenith
Formato:	article
Lenguaje:	EN
Publicado:	AIP Publishing LLC 2021
Materias:	Physics QC1-999
Acceso en línea:	https://doaj.org/article/5f92b6665b2e45b5a714bdf64a4a68b6
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spelling	oai:doaj.org-article:5f92b6665b2e45b5a714bdf64a4a68b62021-12-01T18:52:06ZHelium nanodroplet infrared spectroscopy of oxazole-(water)n (n = 1,2) clusters2158-322610.1063/5.0066419https://doaj.org/article/5f92b6665b2e45b5a714bdf64a4a68b62021-11-01T00:00:00Zhttp://dx.doi.org/10.1063/5.0066419https://doaj.org/toc/2158-3226The 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.Tarun Kumar RoyKuntal ChatterjeeJai KhatriGerhard SchwaabMartina HavenithAIP Publishing LLCarticlePhysicsQC1-999ENAIP Advances, Vol 11, Iss 11, Pp 115112-115112-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Physics QC1-999
spellingShingle	Physics QC1-999 Tarun Kumar Roy Kuntal Chatterjee Jai Khatri Gerhard Schwaab Martina Havenith Helium nanodroplet infrared spectroscopy of oxazole-(water)n (n = 1,2) clusters
description	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.
format	article
author	Tarun Kumar Roy Kuntal Chatterjee Jai Khatri Gerhard Schwaab Martina Havenith
author_facet	Tarun Kumar Roy Kuntal Chatterjee Jai Khatri Gerhard Schwaab Martina Havenith
author_sort	Tarun Kumar Roy
title	Helium nanodroplet infrared spectroscopy of oxazole-(water)n (n = 1,2) clusters
title_short	Helium nanodroplet infrared spectroscopy of oxazole-(water)n (n = 1,2) clusters
title_full	Helium nanodroplet infrared spectroscopy of oxazole-(water)n (n = 1,2) clusters
title_fullStr	Helium nanodroplet infrared spectroscopy of oxazole-(water)n (n = 1,2) clusters
title_full_unstemmed	Helium nanodroplet infrared spectroscopy of oxazole-(water)n (n = 1,2) clusters
title_sort	helium nanodroplet infrared spectroscopy of oxazole-(water)n (n = 1,2) clusters
publisher	AIP Publishing LLC
publishDate	2021
url	https://doaj.org/article/5f92b6665b2e45b5a714bdf64a4a68b6
work_keys_str_mv	AT tarunkumarroy heliumnanodropletinfraredspectroscopyofoxazolewaternn12clusters AT kuntalchatterjee heliumnanodropletinfraredspectroscopyofoxazolewaternn12clusters AT jaikhatri heliumnanodropletinfraredspectroscopyofoxazolewaternn12clusters AT gerhardschwaab heliumnanodropletinfraredspectroscopyofoxazolewaternn12clusters AT martinahavenith heliumnanodropletinfraredspectroscopyofoxazolewaternn12clusters
_version_	1718404693645852672

Helium nanodroplet infrared spectroscopy of oxazole-(water)n (n = 1,2) clusters

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