Background:
- Director, Indiana University Molecular Structure Center
- Director, Informatics Research Institute
Current Research Projects
The Indiana University Molecular Structure Center is involved in a number of projects, all related to the determination of the molecular structure of compounds using X-ray diffraction techniques. The following projects are representative of the diversity of research interests in the laboratory.
Structure Analysis
The primary role of the laboratory is the determination of molecular structures. The IUMSC has a capability of examining over 400 crystals per year. In addition to the instruments available in the laboratory, we have active collaborations which provide access to synchrotron sources as well as neutron data. The laboratory currently has a SMART6000 CCD instrument (from Bruker-AXS), an R-Axis imaging plate system with a rotation anode source (from Molecular Structure Corporation), a Scintag powder diffraction system, and six Picker four-circle instruments. The laboratory also has an excellent assortment of support equipment including microscopes and other tools essential to the study of crystals.
Remote Access to Instrumentation
A major effort is underway to develop the hardware and software to provide researchers access to remote instrumentation. Such systems provide nearly continuous monitoring capabilities for work in progress in the laboratory, and are being developed primarily to allow remotes access to synchrotron and neutron sources at remote sites. Check out the SCrAPS, MBCAT, and XPort links on the www.iumsc.indiana.edu home page for details on these projects. The remote links to the IUMSC are available through the home page.
The Reciprocal Net-A Distributed Molecular Database
The Reciprocal Net is a major project directed by the IUMSC and funded by the NSF. As a collection project of the National Science Digital Library the project will provide not only a significant teaching resource for K-12, but will also provide a global network of molecular databases. Details are available from the IUMSC home page or through http://www.recipnet.org.
Analysis and Visualization of Instrument Driven Data (AVIDD)
To aid in the analysis of crystallographic data the IUMSC is a significant participant in the AVIDD project at Indiana University. The system will be used for storage and preliminary analysis of CCD data from the local instruments as well as from the instruments located at the National Laboratories. With access to Internet2, several hundred processors, and several terrabytes of rotating storage, the system allows unprecedented analysis capabilities for the crystallographer. Details are available at http://www.indiana.edu/~uits/rac/avidd/ and http://www.indiana.edu/~uits/rac/avidd/demo.html.
Molecular Visualization
In conjunction with the Advanced Visualization Laboratory and the School of Informatics, the IUMSC is developing a series of scalable graphics programs that can be used for the visualization of molecules. The software can be deployed on Windows based systems and can be scaled to work in the CAVE environment available to researchers at IU Bloomington. High quality graphics are generated using a dedicated BeoWulf system located in the IUMSC (see http://www.iumsc.indiana.edu/SC2000.htm).
Hobbies, other interests
Personal computers and computing, microphotography, outdoor activities, woodworking and gardening.
Selected Publications:
Chisholm, M.H.; Davidson, E.R.; Pink, M.; Quinlan, K.B.: Insights into the Schrock 'chop-chop' reaction gained from density functional theory and preparation and structure of W-2(mu-PhCCPh)(SC6H4-2-Me)(6). Chemical Communications. 2002, (23) 2770-2771. 02072
Canada-Vilalta, C.; Rumberger, E.; Brechin, E.K.; Wernsdorfer, W. ; Folting, K.; Davidson, E.R.; Hendrickson, D.N.; Christou, G.: Two new hexanuclear iron(III) complexes with S=5 ground states. Journal of the Chemical Society-Dalton Transactions. 2002, (21): 4005-4010. 98113
Boskovic, C.; Huffman, J.C.; Christou, G.: A new synthetic method to Mn carboxylate clusters: reductive fragmentation of [Mn12O12(O2CR)(16)(H2O)(4)] to [Mn8O2(O2CR)(14)(RCO2H)(4)] (R = CH2But). Chemical Communications. 2002, (21): 2502-2503. 00107
Ozerov, O.V.; Gerard, H.F.; Watson, L.A.; Huffman, J.C.; Caulton, K.G.: Double silyl migration converting ORe[N(SiMe2CH2PCy2)(2)] to NRe[O(SiMe2CH2PCy2)(2)] substructures. Inorganic Chemistry. 2002, 41(20): 5615-5625. 01032, 01038
Bhaduri, S.; Pink, M.; Christou, G.: Towards a synthetic model of the photosynthetic water oxidizing complex: [Mn3O4(O2CMe)(4)(bpy)(2)] containing the [Mn-3(IV)(mu-O)(4)](4 ) core. Chemical Communications. 2002, (20): 2352-2353. 01061
Boskovic, C.; Wernsdorfer, W.; Folting, K.; Huffman, J.C.; Hendrickson, D.N.; Christou, G: Single-molecule magnets: Novel Mn-8 and Mn-9 carboxylate clusters containing an unusual pentadentate ligand derived from pyridine-2,6-dimethanol: Inorganic Chemistry. 2002, 41(20): 5107-5118. 00068, 00040
Yandulov, D.V.; Huffman, J.C.; Caulton, K.G.: Conventional lithium bases as unconventional sources of methyl anion: Facile Me-Si and Me-C bond cleavage in RLi, R2NLi, and BR4- by an electrophilic osmium dihydride. Organometallics. 2002, 21(20): 4030-4049. 99116, 99096
Marchenko, A.V.; Vedernikov, A.N.; Dye, D.F.; Pink, M.; Zaleski, J.M.; Caulton, K.G.: An electron-excessive nitrosyl complex: reactivity of a ligand-centered radical leading to coordinated HNO. Inorganic Chemistry. 2002, 41(16): 4087-4089. 00109
Aromi, G.; Bhaduri, S.; Artus, P.; Huffman, J.C.; Hendrickson, D.N.; Christou, G: A tetranuclear manganese carboxylate cluster with bis(2-pyridyl)amine ligation: [Mn4O2(O2CEt)(7)(bpya)(2)](ClO4). Polyhedron. 2002, 21(18): 1779-1786. 99053
Brockman, J.T.; Huffman, J.C.; Christou, G.: A high nuclearity, mixed-valence manganese(III,IV) complex: [Mn21O24(OMe)(8)(O(2)CCH(2)tBu)(16)(H2O)(10)]. Angewandte Chemie-International Edition. 2002, 41 (14): 2506-2508. 00046
Chisholm, M.; Davidson, E.R.; Pink, M.; Quinlan, K.B.: Tristhiolatomolybdenum Nitrides, (RS)3Mo=N Where R = iPr and tBu, Preparation, Characterization and Comparisons with Related Trialkoxymolybdenumnitrides. Inorganic Chemistry. 2002, 41 (13), 3437-3443. 01078
Moser, W.H.; Zhang, J.; Lecher, C.S.; Frazier, T.L.; Pink, M.: Stereocontrolled [3 2] annulations with arene chromium tricarbonyl complexes: Construction of spirocyclic compounds related to fredericamycin A. Organic Letters. 2002, 4 (12): 1981-1984. 02041
Ferrando-Miguel, G.; Coalter, J.N.; Gerard, H.; Huffman, J.C.; Eisenstein, O.; Caulton, K.G.: Geminal dehydrogenation of ether and amine C(sp(3))H-2 groups by electron-rich Ru(II) and Os. New Journal of Chemistry. 2002, 26 (6): 687-700. 00018
Saņudo, C.E.; Grillo V.A.; Knapp M.J.; Bollinger J.C.; Huffman J.C.; Hendrickson D.N.; Christou G.: Tetranuclear Manganese Complexes with Dimer-of-Dimer and Ladder Structures from the Use of a Bis-Bipyridyl Ligand. Inorganic Chemistry. 2002, 41 (9): 2441-2450. 95018, 99054
Martins, M.A.C.; Silva, R.M.; Huffman, J.C.: Syntheses and characterization of nickel thiolate complexes: X-ray structure of [Ni(SCH2CH2S)(PPh2CH=CHPPh2)]. Polyhedron. 2002, 21 (4): 421-424. 99803
Boskovic, C.; Brechin, E.K.; Streib, W.E.; Folting, K.; Bollinger, J.C.; Hendrickson, D.N.; Christou, G.: Single-molecule magnets: A new family of Mn-12 clusters of formula [Mn12O8X4(O2CPh)(8)L-6]. Journal of the American Chemical Society. 2002, 124 (14): 3725-3736. 99079
Vedernikov, A.N.; Wu, P.; Huffman, J.C.; Caulton, K.G.: Cu(I) and Cu(II) complexes of a pyridine-based pincer ligand. Inorganica Chimica Acta.
2002, 330: 103-110. 00017
Aromi, G.; Bhaduri, S.; Artus, P.; Folting, K.; Christou, G.: Bridging nitrate groups in [Mn4O3(NO3)(O2CMe)(3)(R(2)dbm)(3)] (R = H, Et)and [Mn4O2(NO3)(O2CEt)(6)(bpy)(2)](ClO4): Acidolysis routes to tetranuclear manganese carboxylate complexes. Inorganic Chemistry. 2002, 41(4), 805-817. 96141, 99039
Kraft, B.J.; Eppley, H.J.; Huffman, J.C.; Zaleski, J.M.: Cu(II)-mediated intramolecular carbene cation radical formation: Relevance to unimolecular metal-ligand radical intermediates. Journal of the American Chemical Society. 2002, 124 (2): 272-280. 98150
