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Force field studies of some trifluoromethyl- and trichloromethyl-mercury-II) compounds

Authors
Journal
Journal of Organometallic Chemistry
0022-328X
Publisher
Elsevier
Publication Date
Volume
246
Issue
2
Identifiers
DOI: 10.1016/0022-328x(83)80191-0

Abstract

Abstract Force constants of [Hg(CF 3) 2], [Hg(CCl 3) 2], [Hg(CF 3)X] (X = Cl, Br, or I) and [Hg(CCl 3)X] (X = Cl or Br) have been calculated using a valence force field and wavenumber data from solutions. The potential energy distributions show substantial mixing between the symmetrical stretching and umbrella deformation coordinates of the trihalomethyl groups. The high degree of mixing of HgC and HgX stretching coordinates in [Hg(CF 3)Br] and [Hg(CF 3)I] accounts for the discontinuous frequency and intensity trends in the [Hg(CF 3)X] series. The results are discussed in comparison with methylmercury and other trifluoromethyl systems.

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