From Molecular to Cluster Properties: Rotational Spectroscopy of 2-Aminopyridine and of Its Biomimetic Cluster with Water

We report the observation and analysis of the rotational spectrum of a 1:1 cluster between 2-aminopyridine and water (AMW) carried out with supersonic expansion Fourier transform microwave spectroscopy at 4.7–16.5 GHz. Measurements of the 2-aminopyridine monomer (AMP) were also extended up to 333 GH...

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Autores principales:	Adam Kraśnicki, Zbigniew Kisiel, Jean-Claude Guillemin
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	hydrogen bonding weakly bound clusters rotational spectroscopy supersonic expansion molecular structure hyperfine splitting Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/6c28d8483b90445d9a26ef90639fed2a
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spelling	oai:doaj.org-article:6c28d8483b90445d9a26ef90639fed2a2021-11-25T18:27:58ZFrom Molecular to Cluster Properties: Rotational Spectroscopy of 2-Aminopyridine and of Its Biomimetic Cluster with Water10.3390/molecules262268701420-3049https://doaj.org/article/6c28d8483b90445d9a26ef90639fed2a2021-11-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/22/6870https://doaj.org/toc/1420-3049We report the observation and analysis of the rotational spectrum of a 1:1 cluster between 2-aminopyridine and water (AMW) carried out with supersonic expansion Fourier transform microwave spectroscopy at 4.7–16.5 GHz. Measurements of the 2-aminopyridine monomer (AMP) were also extended up to 333 GHz for the room-temperature rotational spectrum and to resolved hyperfine splitting resulting from the presence of two <sup>14</sup>N quadrupolar nuclei. Supersonic expansion measurements for both AMP and AMW were also carried out for two synthesized isotopic species with single deuteration on the phenyl ring. Nuclear quadrupole hyperfine structure has also been resolved for AMW and the derived splitting constants were used as an aid in structural analysis. The structure of the AMW cluster was determined from the three sets of available rotational constants and the hydrogen bonding configuration is compared with those for clusters with water of similarly sized single-ring molecules. Experimental results aided by quantum chemistry computations allow the conclusion that the water molecule is unusually strongly bound by two hydrogen bonds, OH<b><sup>...</sup></b>N and O<b><sup>...</sup></b>HN, to the NCNH atomic chain of AMP with the potential to replace hydrogen bonds to the identical structural segment in cytosine and adenine in CT and AT nucleic acid base pairs.Adam KraśnickiZbigniew KisielJean-Claude GuilleminMDPI AGarticlehydrogen bondingweakly bound clustersrotational spectroscopysupersonic expansionmolecular structurehyperfine splittingOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 6870, p 6870 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	hydrogen bonding weakly bound clusters rotational spectroscopy supersonic expansion molecular structure hyperfine splitting Organic chemistry QD241-441
spellingShingle	hydrogen bonding weakly bound clusters rotational spectroscopy supersonic expansion molecular structure hyperfine splitting Organic chemistry QD241-441 Adam Kraśnicki Zbigniew Kisiel Jean-Claude Guillemin From Molecular to Cluster Properties: Rotational Spectroscopy of 2-Aminopyridine and of Its Biomimetic Cluster with Water
description	We report the observation and analysis of the rotational spectrum of a 1:1 cluster between 2-aminopyridine and water (AMW) carried out with supersonic expansion Fourier transform microwave spectroscopy at 4.7–16.5 GHz. Measurements of the 2-aminopyridine monomer (AMP) were also extended up to 333 GHz for the room-temperature rotational spectrum and to resolved hyperfine splitting resulting from the presence of two <sup>14</sup>N quadrupolar nuclei. Supersonic expansion measurements for both AMP and AMW were also carried out for two synthesized isotopic species with single deuteration on the phenyl ring. Nuclear quadrupole hyperfine structure has also been resolved for AMW and the derived splitting constants were used as an aid in structural analysis. The structure of the AMW cluster was determined from the three sets of available rotational constants and the hydrogen bonding configuration is compared with those for clusters with water of similarly sized single-ring molecules. Experimental results aided by quantum chemistry computations allow the conclusion that the water molecule is unusually strongly bound by two hydrogen bonds, OH<b><sup>...</sup></b>N and O<b><sup>...</sup></b>HN, to the NCNH atomic chain of AMP with the potential to replace hydrogen bonds to the identical structural segment in cytosine and adenine in CT and AT nucleic acid base pairs.
format	article
author	Adam Kraśnicki Zbigniew Kisiel Jean-Claude Guillemin
author_facet	Adam Kraśnicki Zbigniew Kisiel Jean-Claude Guillemin
author_sort	Adam Kraśnicki
title	From Molecular to Cluster Properties: Rotational Spectroscopy of 2-Aminopyridine and of Its Biomimetic Cluster with Water
title_short	From Molecular to Cluster Properties: Rotational Spectroscopy of 2-Aminopyridine and of Its Biomimetic Cluster with Water
title_full	From Molecular to Cluster Properties: Rotational Spectroscopy of 2-Aminopyridine and of Its Biomimetic Cluster with Water
title_fullStr	From Molecular to Cluster Properties: Rotational Spectroscopy of 2-Aminopyridine and of Its Biomimetic Cluster with Water
title_full_unstemmed	From Molecular to Cluster Properties: Rotational Spectroscopy of 2-Aminopyridine and of Its Biomimetic Cluster with Water
title_sort	from molecular to cluster properties: rotational spectroscopy of 2-aminopyridine and of its biomimetic cluster with water
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/6c28d8483b90445d9a26ef90639fed2a
work_keys_str_mv	AT adamkrasnicki frommoleculartoclusterpropertiesrotationalspectroscopyof2aminopyridineandofitsbiomimeticclusterwithwater AT zbigniewkisiel frommoleculartoclusterpropertiesrotationalspectroscopyof2aminopyridineandofitsbiomimeticclusterwithwater AT jeanclaudeguillemin frommoleculartoclusterpropertiesrotationalspectroscopyof2aminopyridineandofitsbiomimeticclusterwithwater
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From Molecular to Cluster Properties: Rotational Spectroscopy of 2-Aminopyridine and of Its Biomimetic Cluster with Water

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