Academic Journal
Structure determination of 2,5-difluorophenol by microwave spectroscopy
| العنوان: | Structure determination of 2,5-difluorophenol by microwave spectroscopy |
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| المؤلفون: | Nair, K.P. Rajappan, Lengsfeld, Kevin, Buschmann, Philipp, Koziol, Kenneth, Esselman, Brian, Grabow, Jens-Uwe, Nguyen, Ha Vinh Lam |
| المساهمون: | Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA (UMR_7583)), Institut national des sciences de l'Univers (INSU - CNRS)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité), Institut universitaire de France (IUF), Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.), ANR-18-CE29-0011,PARIS-FTMW,Un nouveau spectromètre microonde par transformée de Fourier et jet moléculaire combinant un résonateur et un chirp pulsé pour enregistrer rapidement des spectres à haute résolution et discriminer des énantiomères(2018), European Project: 101040480,LACRIDO |
| المصدر: | ISSN: 0022-2860. |
| بيانات النشر: | CCSD Elsevier |
| سنة النشر: | 2025 |
| المجموعة: | Institut national des sciences de l'Univers: HAL-INSU |
| مصطلحات موضوعية: | microwave spectroscopy rotational spectroscopy molecular structure difluorophenol, microwave spectroscopy, rotational spectroscopy, molecular structure, difluorophenol, [CHIM]Chemical Sciences, [PHYS]Physics [physics] |
| الوصف: | International audience ; The Fourier transform microwave spectrum of 2,5-difluorophenol has been obtained in the centimeter wave range, revealing only one conformer stabilized by an intramolecular interaction where the hydrogen atom of the OH group is in a syn orientation to the fluorine atom at the 2-ring position. The heavy atom backbone structure was obtained from the rotational constants of the 13 C and 18 O isotopologues whose spectra were measured in natural abundance. The spectrum of the OD isotopologue obtained by deuterium enrichment was also measured, and the nuclear quadrupole hyperfine structures arising from deuterium were analyzed. The semi-experimental equilibrium structure ( ) was determined by correcting the experimental rotational constants with the vibration-rotation interaction constants obtained via an anharmonic force field. Quantum chemical calculations at various levels of theory were used to support results from the experiments. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| Relation: | info:eu-repo/grantAgreement//101040480/EU/Laser Activated Chemistry of Reactive Intermediates: Direct Observation in the jet/LACRIDO |
| DOI: | 10.1016/j.molstruc.2024.139971 |
| الاتاحة: | https://hal.u-pec.fr/hal-04866668 https://hal.u-pec.fr/hal-04866668v1/document https://hal.u-pec.fr/hal-04866668v1/file/25DFP_HAL.pdf https://doi.org/10.1016/j.molstruc.2024.139971 |
| Rights: | http://creativecommons.org/licenses/by/ ; info:eu-repo/semantics/OpenAccess |
| رقم الانضمام: | edsbas.214D6109 |
| قاعدة البيانات: | BASE |
| DOI: | 10.1016/j.molstruc.2024.139971 |
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