Internal Rotation in (CH3)2X Molecules of C2υ Symmetry–Barrier to Internal Rotation in Dimethyl Ether
1971; American Institute of Physics; Volume: 54; Issue: 10 Linguagem: Inglês
10.1063/1.1674696
ISSN1520-9032
AutoresErnesto C. Tuazon, William G. Fateley,
Tópico(s)Spectroscopy and Laser Applications
ResumoA procedure is described for calculating the periodic barrier to internal rotation of C2υ molecules with two methyl groups based on one observed torsional frequency for each of the isotopic species (CH3)2X and (CD3)2X. The method is applied to dimethyl ether using the observed gas-phase B1 torsional frequencies of (CH3)2O and (CD3)2)O. The calculated coefficients of the potential function are Veffective = 946 ± 15 cm−1 and V12′ = 30 ± 9 cm−1. The evaluation of the threefold barrier (V = 907 cm−1) for the isotopic species CH3OCD3 suggests that the CH3 and CD3 torsional levels are in resonance. Comparison of the results for the three isotopic species allows the value of V12 to be estimated as − 20 cm−1.
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