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Paoloni, LorenzoAuthorPicon, AntonioAuthor

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September 8, 2024
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Article

Exploring the conformational landscape through rotational spectroscopy and computational modelling: The tunneling dynamics in 2,6-diethylphenol

Publicated to: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY. 324 124978- - 2025-01-05 324(), DOI: 10.1016/j.saa.2024.124978

Authors: Juanes, Marcos; Paoloni, Lorenzo; Li, Wenqin; Picon, Antonio; Melandri, Sonia; Maris, Assimo; Lesarri, Alberto; Evangelisti, Luca

Affiliations

Univ Autonoma Madrid, Condensed Matter Phys Ctr IFIMAC, Madrid 28049, Spain - Author
Univ Autonoma Madrid, Dept Quim, Madrid 28049, Spain - Author
Univ Bologna, Dept Chem G Ciamician, Via F Selmi 2, I-40126 Bologna, Italy - Author
Univ Valladolid, Fac Ciencias IU CINQUIMA, Dept Quim Fis & Quim Inorgan, Paseo Belen 7, Valladolid 47011, Spain - Author
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Abstract

Phenol and some of its derivatives exhibit interesting tunneling motions consisting of two groups of transitions separated by a few hundred MHz. Recently, one of its derivatives, 2,6-di-tert-butylphenol, tert-butylphenol, has shown additional hyperfine tunneling components, the origin of which remains unclear. In this work, another member of the family, 2,6-diethylphenol, has been investigated through its rotational spectrum. The jet-cooled broadband chirped-pulse Fourier transform microwave spectra in the 2-8 GHz frequency region revealed the presence of two conformers. The comparison with the equilibrium structure obtained by computational calculations at the B3LYP-D3(BJ)/Def2TZVP level validates the structural determination and the orientation of the lateral ethyl groups. Additional observation of all the singly-substituted 13 C isotopologues for the most stable ones allowed the determination of the substitution structure by means of the Kraitchman equations. Both conformers exhibited tunneling that was reproduced using an advanced 1D model, which provides an estimate of the barrier height for both conformers.

Keywords

BarrieInterplayLarge amplitude motionsMicrowaveMolecular structurePhenolRotational spectroscopySpectraSupersonic jet spectroscopSupersonic jet spectroscopy

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY due to its progression and the good impact it has achieved in recent years, according to the agency WoS (JCR), it has become a reference in its field. In the year of publication of the work, 2025, it was in position 5/44, thus managing to position itself as a Q1 (Primer Cuartil), in the category Spectroscopy. Notably, the journal is positioned above the 90th percentile.

Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2025-12-16:

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

  • The Total Score from Altmetric: 1.
  • The number of mentions on the social network X (formerly Twitter): 1 (Altmetric).

It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

  • The work has been submitted to a journal whose editorial policy allows open Open Access publication.
  • Assignment of a Handle/URN as an identifier within the deposit in the Institutional Repository: https://repositorio.uam.es/handle/10486/716435

Leadership analysis of institutional authors

This work has been carried out with international collaboration, specifically with researchers from: Italy.

Awards linked to the item

We acknowledge funding from the Spanish Ministerio de Ciencia e Innovacion and the European Regional Development Fund (MICINN-ERDF, Grant No. PID2021-125015NBI00) and the Junta de Castilla y Leon (Grant No. INFRARED IR2021-UVa13) . M. J. thanks the University of Valladolid for a "Margarita Salas" postdoc contract. W.L. thanks the China Scholarship Council for a research scholarship. We acknowledge the CINECA award under the ISCRA initiative, for the availability of high-performance computing resources and support. This work was supported by University of Bologna (RFO) . L.P. and A.P. acknowledge the Spanish Ministry of Science, Innovation and Universities & the State Research Agency through grants refs. PID2021-126560NB-I00 and CNS2022-135803 (MCIU/AEI/FEDER, UE) , and the "Maria de Maeztu" Programme for Units of Excellence in R&D (CEX2023-001316-M) , and FASLIGHT network (RED2022-134391-T) , and computer resources and assistance provided by Centro de Computacion Cientifica de la Universidad Autonoma de Madrid and Barcelona Supercomputing Center (FI-2023-1-0035 and FI-2023-2-0012) .