Fourier Transform Microwave Spectrum of Propene-3-d1 (CH2═CHCH2D), Quadrupole Coupling Constants of Deuterium, and a Semiexperimental Equilibrium Structure of Propene
| Autor: | Jean Demaison, Norman C. Craig, Péter G. Szalay, Michael J. Tubergen, Ranil M. Gurusinghe, Attila G. Császár, Heinz Dieter Rudolph, L. H. Coudert |
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| Rok vydání: | 2017 |
| Předmět: |
010304 chemical physics
Chemistry Ab initio Analytical chemistry 010402 general chemistry 01 natural sciences 0104 chemical sciences symbols.namesake Fourier transform Deuterium 0103 physical sciences Atom Quadrupole symbols Rotational spectroscopy Physical and Theoretical Chemistry Atomic physics Conformational isomerism Hyperfine structure |
| Zdroj: | The Journal of Physical Chemistry A. 121:3155-3166 |
| ISSN: | 1520-5215 1089-5639 |
| Popis: | The ground-state rotational spectrum of propene-3-d1, CH2═CHCH2D, was measured by Fourier transform microwave spectroscopy. Transitions were assigned for the two conformers, one with the D atom in the symmetry plane (S) and the other with the D atom out of the plane (A). The energy difference between the two conformers was calculated to be 6.5 cm–1, the S conformer having lower energy. The quadrupole hyperfine structure due to deuterium was resolved and analyzed for both conformers. The experimental quadrupole coupling and the centrifugal distortion constants compared favorably to their ab initio counterparts. Ground-state rotational constants for the S conformer are 40582.157(9), 9067.024(1), and 7766.0165(12) MHz. Ground-state rotational constants for the A conformer are 43403.75(3), 8658.961(2), and 7718.247(2) MHz. For the A conformer, a small tunneling splitting (19 MHz) due to internal rotation was observed and analyzed. Using the new rotational constants of this work as well as those previously det... |
| Databáze: | OpenAIRE |
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