Investigation of the Rotational Spectrum of Pyrimidine from 3 to 337 GHz: Molecular Structure, Nuclear Quadrupole Coupling, and Vibrational Satellites

Author： Kisiel Z. Pszczółkowski L. López J.C. Alonso J.L. Maris A. Caminati W.

Publisher： Academic Press

ISSN： 0022-2852

Source： Journal of Molecular Spectroscopy, Vol.195, Iss.2, 1999-06, pp. : 332-339

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Abstract

A comprehensive reinvestigation of the rotational spectrum of pyrimidine was carried out by using several different spectrometers. All singly substituted¹³C- and¹⁵N-isotopic species of pyrimidine have been measured in natural abundance with millimeter-wave free jet and waveguide Fourier transform microwave techniques, and completer_sandr₀heavy atom geometries have been determined. The ground state rotational spectrum in the centimeter-wave region was measured at sub-Doppler resolution of the cavity Fourier transform spectrometer and all elements in the inertial and principal nuclear quadrupole-coupling tensors of the nitrogen nuclei in pyrimidine have been determined. The room-temperature spectrum was measured up to 337 GHz andJ= 66 with BWO-based spectrometers and sextic level centrifugal distortion constants in the rotational Hamiltonian have been determined for the ground state and three lowest vibrational fundamentals of pyrimidine.