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Microwave spectrum, dipole moment and AB initio structure of iminopyruvonitrile (CH3C(CN)NH)

✍ Scribed by P. Groner; R. Gunde; T.-K. Ha; A. Bauder

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
464 KB
Volume
139
Category
Article
ISSN
0009-2614

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✦ Synopsis

The microwave spectrum of iminopyruvonitrile has been investigated from 19 to 5 1 GHz. Rotational transitions have been assigned for the vibrational ground state and the rotational and centrifugal distortion constants have been adjusted. The electric dipole components pO= 1.806(6), y,=O.759(21) and p,,,.,= 1.958(10) D have been deduced from Stark splittings. Some rotational transitions showed splittings arising from the internal rotation of the methyl group, the barrier to which has been determined to be V, = 593.5( 89) cm-'. Different conformations have been predicted via ab initio calculations and are compared to the microwave results.

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