The microwave spectra of two halogenated pyrimidines

Paulse, Chris D. (1990) The microwave spectra of two halogenated pyrimidines. Masters thesis, Memorial University of Newfoundland.

[English] PDF (Migrated (PDF/A Conversion) from original format: (application/pdf)) - Accepted Version Available under License - The author retains copyright ownership and moral rights in this thesis. Neither the thesis nor substantial extracts from it may be printed or otherwise reproduced without the author's permission. Download (8MB) [English] PDF - Accepted Version Available under License - The author retains copyright ownership and moral rights in this thesis. Neither the thesis nor substantial extracts from it may be printed or otherwise reproduced without the author's permission. (Original Version)

Abstract

The microwave spectra of seven isotopomers of 2-chloropyrimidine have been measured in the 33-80 GHz frequency range. These data have been analysed to yield, in the first instance, values of rotational constants, quartic centrifugal distortion constants and chlorine nuclear quadrupole coupling constants. The isotopic rotational constants confirm that the molecule is planar and has C₂ν symmetry and have allowed the determination of partial substitution and ground state effective molecular geometries. For the normal isotopic species the pure rotational spectra of the molecule in five excited vibrational states have been observed and assignments made to vibrational quantum numbers on the bases of the observed inertial defects. A careful analysis of the nitrogen nuclear quadrupole hyperfine structure for the molecule 2-fluoropyrimidine is also presented. The experimental values of chlorine and nitrogen nuclear quadrupole coupling constants determined here are compared with the results of ab initio SCF calculations of the electric field gradients at the chlorine and nitrogen nuclei using a series of contracted Gaussian basis sets.

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