Isotope pattern simulation in the mass spectrum of multinuclear organometallic clusters

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Abstract

A program (SIMULATE.BAS) has been developed in GW-BASIC to calculate the isotope patterns in the mass spectrum of ions of multinuclear organometallic clusters of the general type MxNyLz… and of their fragments. The program has been utilized in the characterization of novel polynuclear cluster carbonyls and aryls containing metal atoms such as Fe, Ru, Os, W, Mo, Te and Se. The same program can also be made use of in the interpretation of the mass spectrum of any chemical (organic/inorganic) compound, regardless of its elemental composition, molecular weight, etc.

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