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Microwave spectra of isotopic N-methylpyrroles, quadrupole coupling constants and substitution structure by S. Huber; T.-K. Ha; A. Bauder is a Chemistry article available to read on EtoBox.

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The rotational spectra of seven D, 13C and ~SN isotopomers of N-methylpyrrole have been measured between 7 and 20 GHz with a pulsed nozzle Fourier transform microwave (FTMW) spectrometer. Rotational constants and nuclear quadrupole coupling conslants have been fitted to the measured frequencies in the m = 0 A state of the methyl internal rotation with an iterative least-squares fit. The substitution structure of the pyrrole ring of N-methylpyrrole has been derived from the moments of inertia of the isotopomers. In addition, ab initio calculatkms have been pertbrmed for pyrrole and N-methylpym)le. The calculated structures have been compared lo the substitution structures from rotational spectroscopy. ~

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Author

S. Huber; T.-K. Ha; A. Bauder

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0022-2860)

Published

1997

Language

EN

Field

Chemistry (Physical Sciences)