期刊
JOURNAL OF MOLECULAR SPECTROSCOPY
卷 349, 期 -, 页码 37-42出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jms.2018.04.007
关键词
2,3-difluorotoluene; Internal rotation; Rotational spectroscopy; Microwave spectroscopy; Large amplitude motions; Molecular structure
资金
- Land Niedersachsen
- Deutsche Forschungsgemeinschaft (DFG)
- Spanish MINECO-FEDER project [CTQ2015-68148-C2-2P]
The microwave rotational spectrum of 2,3-difluorotoluene has been studied by pulsed supersonic jet using Fourier transform microwave spectroscopy. The tunneling splitting due to the methyl internal rotation in the ground torsional state could be unambiguously identified and the three-fold (V-3) potential barrier hindering the internal rotation of the methyl top was determined as 2518.70(15) J/mol. The ground state rotational parameters for the parent and seven C-13 isotopic species in natural abundance were determined with high accuracy, including all quartic centrifugal distortion constants. The molecular structure was derived using the substitution (r(s)) method. From the rotational constants of the different isotopic species the r(s) structure as well as the r(0) structure was determined. Supporting ab initio (MP2) and DFT (B3LYP) calculations provided comparative values for the potential barrier and molecular parameters. (C) 2018 Elsevier Inc. All rights reserved.
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