Molden is a software package for pre- and postprocessing of computational chemistry program data. Interfacing to the ab initio programs Games-US/UK and Gaussian and to the semi-empirical package MOPAC is provided. The emphasis is on computation and visualization of electronic and molecular properties but, e.g., reaction pathways can be simulated as well. Some molecular properties of interest are processed directly from the output of the computational chemistry programs, others are calculated in MOLDEN before display. The package features different options to display MOLecular electronic DENsity, each focusing on a different structural aspect: molecular orbitals, electron density, molecular minus atomic density and the Laplacian of the electron density. To display difference density, either the spherically averaged atomic density or the oriented ground state atomic density can be used for a number of standard basis sets. The quantum mechanical electrostatic potential or a distributed multiple expansion derived electrostatic potential can be calculated and atomic charges can be fitted to these potentials calculated on Connolly surface(s). Reaction pathways and molecular vibrations can be visualized. Input structures can be generated with a Z-matrix editor. A variety of graphics languages is supported: XWindows, postscript, VRML and Povray format.

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respectively. All P-Au vectors point approximately to the center of the cluster with normal P-Au distances (2.27 ± 0.09 A). Physical data including 197Au Mossbauer and (solid-state) 31Pj'H) NMR are reported. [Au7L7]+ can also be observed during the reaction of L with the novel compound [AugL6I]PF6. The latter cluster could be prepared from the reaction of [Au9Lg]3+ with Bu4NI. The intermediacy of the title compounds in the formation and reactivity of gold cluster compounds will be discussed.Synthesis, Structure, and Magnetic Properties of Fluoride-Bridged Copper(II) Dimers. Crystal and Molecular Structures of Bis(^-fluoro)bis[tris(3,4,5-trimethylpyrazole-iV1 2)copper(II)] Bis (tetrafluoroborate) and Bis(^-fluoro)bis[(5-methylpyrazole-JV2)bis(3,5-dimethylpyrazole-Ar2)copper(II)] Bis (tetrafluoroborate)

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Preparation and X-ray Structure Determination of Tris[bis(diphenylphosphino)methane]diiodotetragold

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