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DFT Calculations of the Structures and IR Frequencies of the Anionic Fulminate Complexes [Co(CNO)6

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DFT Calculations of the Structures and IR Frequencies of the Anionic Fulminate Complexes [Co(CNO)

6

]

3Ð

, [Ni(CNO)

4

]

2Ð

, [Zn(CNO)

4

]

2Ð

,

[Pt(CNO)

4

]

2Ð

, [Au(CNO)

2

]

Ð

and [Hg(CNO)

4

]

2Ð

Wolfgang Beck and Thomas M. Klapötke

Department of Chemistry, University of Munich, Butenandtstrasse 5Ð13 (D), D-81377 Munich, Germany

Reprint requests to T. M. Klapötke.

Fax: intl. +49 89 21 80 74 92.

E-mail: Thomas.m.klapoetke@cup.uni-muenchen.de Z. Naturforsch.56b,1376Ð1378 (2001);

received October 16, 2001

DFT Calculations, Fulminate Complexes, IR Spectra

The structural parameters and IR frequencies of the following anionic fulminate complexes were computed at the density functional BPW91 level of theory using a 6-31++G(2d) basis for C, N, O, Co, Ni, and Zn and quasi-relativistic ECP60MWB core potentials for Pt, Au and Hg:

[Co(CNO)6]3Ð (Oh), [Ni(CNO)4]2Ð (D4h), [Zn(CNO)4]2Ð (Td), [Pt(CNO4]2Ð (D4h), [Au(CNO)2]Ð(D⬁h) and [Hg(CNO)4]2Ð(Td). The structures were optimised within the symmetries stated above and were found to represent true minima (number of imaginary frequencies, NIMAG= 0). The agreement between the calcu- lated structural parameters and characteristic asymmetric and symmetric CNO stretching fre- quencies is very good for all complexes.

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