Vibrational spectra and normal coordinate analysis of phenylthallium dihalides—II. Phenylthallium dichloride (C 6H 5TlCl 2) and phenylthallium dibromide (C 6H 5TlBr 2)

• Published in: Spectrochimica acta. Part A: Molecular spectroscopy 1985, Vol.41 (10), p.1235-1242
• Main Authors: Asthana, B.P., Pathak, C.M.
• Format: Article
• Language: English
• Subjects: Atomic and molecular physics; Exact sciences and technology; Infrared spectra; Molecular properties and interactions with photons; Molecular spectra; Physics
• ISSN: 0584-8539
• DOI: 10.1016/0584-8539(85)80136-7

The near and far i.r. spectra of C 6H 5TlCl 2 and C 6H 5TlBr 2 were recorded in the region 4000-20 cm −1 in the solid phase. A normal coordinate analysis (NCA) was carried out assuming C 2ν symmetry for both the molecules. Some new fundamental frequencies were observed and assigned. Some of the assignments proposed earlier for C 6H 5TlCl 2 have been revised in the light of the NCA. A comparative study of the vibrational analysis and NCA of the above molecules along with those of C 6H 5TlF 2 is presented. Twenty-eight symmetrized principal and seven interaction force constants were found to reproduce the observed frequencies well with an average error of nearly 2.0% with a reasonably good potential energy distribution and standard deviations in the calculated frequencies and the force constants.