Microwave spectrum of 2-methyltetrahydrofuran
| Autor: | A. Kh. Mamleev, R. V. Galeev, M. G. Faizullin |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Chemistry
02 engineering and technology Rotational–vibrational spectroscopy 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics 0104 chemical sciences Dipole symbols.namesake Stark effect Computational chemistry symbols Molecule Physics::Chemical Physics Physical and Theoretical Chemistry 0210 nano-technology Rotational partition function Conformational isomerism Microwave Principal axis theorem |
| Zdroj: | Russian Journal of Physical Chemistry A. 91:2275-2278 |
| ISSN: | 1531-863X 0036-0244 |
| DOI: | 10.1134/s0036024417110061 |
| Popis: | The microwave spectrum of 2-methyltetrahydrofuran in the ground vibrational state is studied. Rotational transitions belonging to one conformer of the molecule are found; no lines belonging to other conformers are detected in the spectrum. Such spectroscopic parameters of a molecule as rotational and quartic centrifugal distortion constants are determined using a set of identified rotational transitions in the quasirigid rotor approximation. Components of the dipole moment of a molecule in the principal axes system are determined from the Stark effect for four rotational transitions. Stable conformations of the molecule are sought by means of B3PW91 and B3LYP with aug-cc-pVXZ (X = D, T, Q) basis sets. A possible stable conformation of the molecule is discussed. |
| Databáze: | OpenAIRE |
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