Home > Publications database > Probing the structure and dynamics of the heterocyclic PAH xanthene and its water complexes with infrared and microwave spectroscopy > print

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024 7 _ |a 10.1039/D4CP03030C
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100 1 _ |a Loru, Donatella
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245 _ _ |a Probing the structure and dynamics of the heterocyclic PAH xanthene and its water complexes with infrared and microwave spectroscopy
260 _ _ |a Cambridge
|c 2024
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520 _ _ |a To assess the presence of oxygen-containing polycyclic aromatic hydrocarbons (OPAHs) in the interstellar medium and understand how water aggregates on an OPAH surface, we present a comprehensive gas-phase spectroscopy investigation of the OPAH xanthene (C$_{13}$H$_{10}$O) and its complexes with water using IR-UV ion dip spectroscopy and chirped-pulse Fourier transform microwave spectroscopy. The far-infrared spectrum of xanthene shows weak features at 3.42, 3.43, and 3.47 $\mu$m, which have been suggested to partly originate from vibrational modes of PAHs containing sp$^{3}$ hybridized carbon atoms, in agreement with the molecular structure of xanthene. The high resolution of rotational spectroscopy reveals a tunneling splitting of the rotational transitions, which can be explained with an out-of-plane bending motion of the two lateral benzene rings of xanthene. The nature of the tunnelling motion is elucidated by observing a similar splitting pattern in the rotational transitions of the singly-substituted $^{13}$C isotopologues. The rotational spectroscopy investigation is extended to hydrates of xanthene with up to four water molecules. Different xanthene-water binding motifs are observed based on the degree of hydration, with O-H $\cdots\pi$ interactions becoming preferred over O-H $\cdots$O$_\mathrm{xanthene}$ interactions as the degree of hydration increases. A structural comparison with water complexes of related molecular systems highlights the impact of the substrate's shape and chemical composition on the arrangement of the surrounding water molecules.
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700 1 _ |a Sun, Wenhao
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700 1 _ |a Nootebos, Hugo
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700 1 _ |a Steber, Amanda L.
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700 1 _ |a Ferrari, Piero
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700 1 _ |a Schnell, Melanie
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770 _ _ |a PCCP 2023 Emerging Investigators
773 1 8 |a 10.1039/d4cp03030c
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|t Physical Chemistry Chemical Physics
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773 _ _ |a 10.1039/D4CP03030C
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856 4 _ |y Published on 2024-08-30. Available in OpenAccess from 2025-08-30.
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856 4 _ |y Published on 2024-08-30. Available in OpenAccess from 2025-08-30.
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999 C 5 |a 10.1146/annurev.astro.46.060407.145211
|9 -- missing cx lookup --
|1 Tielens
|p 289 -
|2 Crossref
|t Annu. Rev. Astron. Astrophys.
|v 46
|y 2008
999 C 5 |1 Galliano
|y 2008
|2 Crossref
|o Galliano 2008
999 C 5 |a 10.1038/s42004-022-00714-3
|9 -- missing cx lookup --
|1 Hansen
|p 94 -
|2 Crossref
|t Commun. Chem.
|v 5
|y 2022
999 C 5 |a 10.1126/science.abb7535
|9 -- missing cx lookup --
|1 McGuire
|p 1265 -
|2 Crossref
|t Science
|v 371
|y 2021
999 C 5 |a 10.1051/0004-6361/202141156
|9 -- missing cx lookup --
|1 Cernicharo
|p L15 -
|2 Crossref
|t Astron. Astrophys.
|v 649
|y 2021
999 C 5 |a 10.3847/2041-8213/ac92f4
|9 -- missing cx lookup --
|1 Sita
|p L12 -
|2 Crossref
|t Astrophys. J., Lett.
|v 938
|y 2022
999 C 5 |a 10.3847/2041-8213/abfd3a
|9 -- missing cx lookup --
|1 Burkhardt
|p L18 -
|2 Crossref
|t Astrophys. J., Lett.
|v 913
|y 2021
999 C 5 |a 10.1051/0004-6361:20020773
|9 -- missing cx lookup --
|1 Peeters
|p 1089 -
|2 Crossref
|t Astron. Astrophys.
|v 390
|y 2002
999 C 5 |a 10.1126/science.283.5405.1135
|9 -- missing cx lookup --
|1 Bernstein
|p 1135 -
|2 Crossref
|t Science
|v 283
|y 1999
999 C 5 |1 De Barros
|y 2017
|2 Crossref
|o De Barros 2017
999 C 5 |a 10.1051/0004-6361/201015762
|9 -- missing cx lookup --
|1 Bouwman
|p 2035 -
|2 Crossref
|t Astron. Astrophys.
|v 529
|y 2011
999 C 5 |a 10.1051/0004-6361/201629613
|9 -- missing cx lookup --
|1 Noble
|p A124 -
|2 Crossref
|t Astron. Astrophys.
|v 599
|y 2017
999 C 5 |a 10.1051/0004-6361/202038568
|9 -- missing cx lookup --
|1 Noble
|p A22 -
|2 Crossref
|t Astron. Astrophys.
|v 644
|y 2020
999 C 5 |a 10.1051/0004-6361/202346662
|9 -- missing cx lookup --
|1 Chown
|p A75 -
|2 Crossref
|t Astron. Astrophys.
|v 685
|y 2024
999 C 5 |1 Cazaux
|y 2019
|2 Crossref
|o Cazaux 2019
999 C 5 |a 10.1002/pro.4792
|9 -- missing cx lookup --
|1 Meng
|p e4792 -
|2 Crossref
|t Prot. Sci.
|v 32
|y 2023
999 C 5 |a 10.1039/C7CP01506B
|9 -- missing cx lookup --
|1 Pérez
|p 14214 -
|2 Crossref
|t Phys. Chem. Chem. Phys.
|v 19
|y 2017
999 C 5 |a 10.1021/acs.jpclett.7b02695
|9 -- missing cx lookup --
|1 Steber
|p 5744 -
|2 Crossref
|t J. Phys. Chem. Lett.
|v 8
|y 2017
999 C 5 |a 10.1039/D1CP00898F
|9 -- missing cx lookup --
|1 Loru
|p 9721 -
|2 Crossref
|t Phys. Chem. Chem. Phys.
|v 23
|y 2021
999 C 5 |1 Loru
|y 2023
|2 Crossref
|o Loru 2023
999 C 5 |a 10.1016/j.jms.2012.08.001
|9 -- missing cx lookup --
|1 Schmitz
|p 77 -
|2 Crossref
|t J. Mol. Spectrosc.
|v 280
|y 2012
999 C 5 |a 10.1021/acs.jpclett.5b02541
|9 -- missing cx lookup --
|1 Perez
|p 154 -
|2 Crossref
|t J. Phys. Chem. Lett.
|v 7
|y 2016
999 C 5 |a 10.1080/00268976.2023.2261570
|9 -- missing cx lookup --
|1 Esposito
|p e2261570 -
|2 Crossref
|t Mol. Phys.
|v 122
|y 2023
999 C 5 |a 10.1007/978-3-319-19204-8
|1 Rijs
|y 2015
|2 Crossref
|u A. M.Rijs and J.Oomens , Gas-phase IR spectroscopy and structure of biological molecules , Springer , 2015 , vol. 364
|9 -- missing cx lookup --
999 C 5 |a 10.1039/D3CP05756A
|9 -- missing cx lookup --
|1 Ferrari
|p 12324 -
|2 Crossref
|t Phys. Chem. Chem. Phys.
|v 26
|y 2024
999 C 5 |a 10.1103/PhysRevLett.117.118101
|9 -- missing cx lookup --
|1 Yatsyna
|p 118101 -
|2 Crossref
|t Phys. Rev. Lett.
|v 117
|y 2016
999 C 5 |1 Neese
|y 2022
|2 Crossref
|o Neese 2022
999 C 5 |a 10.1063/1.462066
|9 -- missing cx lookup --
|1 Becke
|p 2155 -
|2 Crossref
|t J. Chem. Phys.
|v 96
|y 1992
999 C 5 |a 10.1039/b508541a
|9 -- missing cx lookup --
|1 Weigend
|p 3297 -
|2 Crossref
|t Phys. Chem. Chem. Phys.
|v 7
|y 2005
999 C 5 |a 10.1002/jcc.21759
|9 -- missing cx lookup --
|1 Grimme
|p 1456 -
|2 Crossref
|t J. Comput. Chem.
|v 32
|y 2011
999 C 5 |a 10.1002/cphc.202400547
|9 -- missing cx lookup --
|1 Tikhonov
|p e202400547 -
|2 Crossref
|t ChemPhysChem
|y 2024
999 C 5 |a 10.1021/acs.jctc.1c00462
|9 -- missing cx lookup --
|1 Ásgeirsson
|p 4929 -
|2 Crossref
|t J. Chem. Theory Comput.
|v 17
|y 2021
999 C 5 |a 10.1039/C9CP06869D
|9 -- missing cx lookup --
|1 Pracht
|p 7169 -
|2 Crossref
|t Phys. Chem. Chem. Phys.
|v 22
|y 2020
999 C 5 |a 10.1021/acs.jctc.8b01176
|9 -- missing cx lookup --
|1 Bannwarth
|p 1652 -
|2 Crossref
|t J. Chem. Theory Comput.
|v 15
|y 2019
999 C 5 |a 10.1063/1.5090222
|9 -- missing cx lookup --
|1 Caldeweyher
|p 154122 -
|2 Crossref
|t J. Chem. Phys.
|v 150
|y 2019
999 C 5 |1 Lemmens
|y 2021
|2 Crossref
|o Lemmens 2021
999 C 5 |1 Pla
|y 2020
|2 Crossref
|o Pla 2020
999 C 5 |a 10.1080/00268976.2023.2252936
|9 -- missing cx lookup --
|1 Esposito
|p e2252936 -
|2 Crossref
|t Mol. Phys.
|v 122
|y 2024
999 C 5 |a 10.1063/1.4936779
|9 -- missing cx lookup --
|1 Mackie
|p 224314 -
|2 Crossref
|t J. Chem. Phys.
|v 143
|y 2015
999 C 5 |a 10.1016/0022-2852(91)90393-O
|9 -- missing cx lookup --
|1 Pickett
|p 371 -
|2 Crossref
|t J. Mol. Spectrosc.
|v 148
|y 1991
999 C 5 |1 Kisiel
|2 Crossref
|u Z.Kisiel , PROSPE-Programs for ROtational SPEctroscopy, https://info.ifpan.edu.pl/kisiel/prospe.htm (accessed: 09.07.2024)
999 C 5 |a 10.1119/1.1933338
|9 -- missing cx lookup --
|1 Kraitchman
|p 17 -
|2 Crossref
|t Am. J. Phys.
|v 21
|y 1953
999 C 5 |a 10.1063/1.1329672
|9 -- missing cx lookup --
|1 Henkelman
|p 9901 -
|2 Crossref
|t J. Chem. Phys.
|v 113
|y 2000
999 C 5 |a 10.1063/1.4773581
|9 -- missing cx lookup --
|1 Riplinger
|p 034106 -
|2 Crossref
|t J. Chem. Phys.
|v 138
|y 2013
999 C 5 |a 10.1002/anie.201407447
|9 -- missing cx lookup --
|1 Pérez
|p 14368 -
|2 Crossref
|t Angew. Chem., Int. Ed.
|v 53
|y 2014
999 C 5 |1 Jeffrey
|y 1997
|2 Crossref
|u G. A.Jeffrey and G. A.Jeffrey , An introduction to hydrogen bonding , Oxford university press , New York , 1997 , vol. 12
|t An introduction to hydrogen bonding

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