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\title{INTERACTIONS OF ATMOSPHERIC POLLUTANTS WITH WATER: 4-METHYL-2-NITROPHENOL AND ITS WATER COMPLEX STUDIED BY MICROWAVE SPECTROSCOPY AND QUANTUM CHEMISTRY}

\author{\underline{\FirstName E. \LastName ANTONELLI},$^{1}$ \FirstName S. \LastName BAWEJA,$^{2}$ \FirstName S. \LastName HUSSAIN,$^{2}$  \FirstName A. \LastName FERNANDEZ-RAMOS,$^{3}$ \FirstName I. \LastName KLEINER,$^{4}$ \FirstName H.~V.~L. \LastName NGUYEN,$^{1,5}$ \FirstName M.~E. \LastName SANZ$^{2}$}
\address{$^{1}$Univ Paris Est Cr\'eteil and Universit\'e Paris Cit\'e, CNRS, LISA, F-94010 Cr\'eteil, France, $^{2}$Department of Chemistry, King's College London, Britannia House, 7 Trinity Street, London SE1 1DB, UK, $^{3}$Departamento de Qu\'imica F\'isica and Centro Singular de Investigaci\'on en Qu\'imica Biol\'oxica e Materiais Moleculares (CIQUS), Jenaro de la Fuente s/n, Universidad de Santiago de Compostela,
15782 Santiago de Compostela, Spain, $^{4}$Universit\'e Paris Cit\'e and Univ Paris Est Cr\'eteil, CNRS, LISA, F-75013 Paris, France, $^{5}$Institut Universitaire de France (IUF), F-75231 Paris, France}

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\fancyhead[C]{{\footnotesize \textit{HRMS, 28th Colloquium, Dijon, France,
  Aug. 28 - Sept. 1, 2023}}}
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The microwave spectrum of 4-methyl-2-nitrophenol (4MNP) and its complex with one water molecule was 
measured by a molecular jet chirped-pulse Fourier transform microwave (FTMW) spectrometer 
working in the frequency range from 2 to 8 GHz and for the monomer, a resonator FTMW 
spectrometer from 2 to 26.5 GHz in addition. Quantum chemical calculations were performed at
 the B3LYP-D3BJ/6-311++G(d,p) and MP2/6-311++G(d,p) levels of theory to obtain optimized 
 molecular geometries. One conformer for 4MNP and two different isomers for 4MNP-H$_2$O were identified in the rotational spectrum.
 Large tunneling splittings arising from the low barrier to internal rotation of the methyl group and hyperfine structures from the quadrupole coupling of the $^{14}$N
 nucleus were observed for all species. The spectra were analyzed and fitted using the \textit{XIAM}\footnote{
\href{http://dx.doi.org/10.1515/zna-1996-0807}{doi:10.1515/zna-1996-0807}, H. Hartwig, H. Dreizler, 
\textit{Z. Naturforsch.}, \textbf{51}, 923-932 (1996).} and \textit{BELGI-C$_s$-hyperfine}\footnote{
\href{http://dx.doi.org/10.1021/acs.jpca.6b02111}{doi:10.1021/acs.jpca.6b02111}, R. Kannengie{\ss}er, W. Stahl, H.V.L. Nguyen, I. Kleiner, 
\textit{J. Phys. Chem. A}, \textbf{120}, 3992-3997 (2016).} codes. The standard deviations 
of the fits achieve measurement accuracy of 4 kHz for the monomer and 10 kHz for the water 
complexes. The deduced \textit{V$_3$} potential values of 106 cm$^{-1}$ for the monomer 
and the more stable water complex as well as 158 cm$^{-1}$ for the second water complex are in 
reasonable agreement with the values predicted by quantum chemistry.

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