SPP 1178:  Experimental Charge Density as the Key to Understand Chemical Interactions

• Subject Area: Chemistry
• Term: from 2005 to 2015
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 5472182

The recent results from experimental charge density investigations showed that the method is capable to give answers to controversially discussed bonding issues and to provide innovative new concepts. In this Priority Programme the method is developed by integration of leading national und international groups, flagship research facilities (neutron reactor FRM II, synchrotron), theoretical approaches and modern spectroscopy. The contributing chemical-preparative groups supply methodically and chemically relevant lead structures featuring currently not understood bonding. The close linking of the methodical and preparative groups assures that the results of the charge density studies will generate a common language, wider used than currently available. The scientific synergy results from increasing the field of view: methodologists work at chemical relevant systems, and synthetically orientated chemists get new concepts via the deeper insight in their systems.
Charge density studies in the synthetic pool of molecular chemistry will transfer the intuitive-heuristic instruments, currently employed to judge on reactivity (nucleophilicity, I- and M-effects, conjugation, delocalisation, partial charges, etc.), in quantifiable figures. In the long term they will provide the basis for the rational design of synthetic building blocks.
In life science drugs and cofactors are studied in respect of the charge density distribution. Deducible physical, chemical and structure-chemical features and the molecular interaction in various crystal lattices are related to the biological activity.
In the area of material science only the detailed knowledge of the charge density distribution permits the de novo design and improvement of known materials of a required property profile. Almost any material specification as magnetic, optical and electronic performance can be deduced from the knowledge of the electronic and geometric structure.

• DFG Programme: Priority Programmes
• International Connection: USA

Projects

• Accurate charge density determination in Zintl phases (Applicant Fässler, Thomas F. )
• Analysis of charge distributions in polar metal-ligand bonds (Applicant Kaupp, Martin )
• Charge Density and Topological Properties of Boranes and their Lewis Acid Base Adducts - Ladungsdichte und topologische Eigenschaften von Boranen und deren Lewis-Säure Base Adukten (Applicant Lentz, Dieter )
• Charge density response to an external high electric field (Applicant Pietsch, Ullrich )
• Chemical bonding in rare earth-transition metal-carbides, borides, and boride carbides (Applicant Pöttgen, Rainer )
• Chemical bonding in rare earth-transition metal-carbides, borides, and boride carbides (Applicant Scherer, Wolfgang )
• Chemical bonding in rare earth-transition metal-carbides, borides, boride carbides, silicides, and pnictide oxides (Applicants Pöttgen, Rainer ;  Scherer, Wolfgang )
• Coordination and Instrumentation of the SPP 1178 (Applicants Scherer, Wolfgang ;  Stalke, Dietmar )
• Correlated momentum, charge and magnetization density in the kagome staircase system Co3V2O8 (Applicant Fueß, Hartmut )
• Correlation of electron density derived molecular properties with biological activity - a new tool in rational ligand design (Applicant Schirmeister, Tanja )
• Deviations from Ideal Structures in Metallic Elements and Simple Intermetallics: Combined Experimental and Theoretical Studies of Electron distributions (Applicants Jansen, Martin ;  Paulus, Beate ;  Weyrich, Wolf )
• Deviations from Ideal Structures in Metallic Elements and Simple Intermetallics: Combined Experimental and Theoretical Studies of Electron distributions (Applicant Schlenz, Hartmut )
• Electric Properties of Molecular Systems with Chemical Interactions (Applicant Kuball, Hans-Georg )
• Electron densities of intermetallic compounds inspected by spectroscopy (Applicant Rosner, Helge )
• Electron density and chemical bonding in intermetallic borides and structural analogues (Applicant Grin, Juri )
• Electron density distribution in borylene complexes (Applicant Braunschweig, Holger )
• Electron density distribution in lithium organics (Applicant Stalke, Dietmar )
• Electron Density Distribution in Methylcobalamine Model Complexes: An Experimental Study - Studien zur Elektronendichteverteilung an Methylcobalamin-Modellkomplexen (Applicant Prosenc, Marc H. )
• Electron Density in the Life Sciences: Topological Properties of Larger Bioorganic Molecules from Multipole Models supported by Invariom Approaches - Elektronendichte in den Life Sciences: Topologische Eigenschaften größerer bioorganischer Moleküle aus Multipolmodellen, ergänzt durch Invariomanwendungen (Applicant Luger, Peter )
• Electron density topology and nature of bonding in small ring compounds with dative bonds (Applicant Mitzel, Norbert W. )
• Electronic situation of N-O and M-O bonds (in molecular compounds) (Applicant Burger, Peter )
• Elektronen und Magnetisierungsdichten im Übergangsmetalloxid Co3V2O8 - Electron and Magnetization Density in the Transition Metal Oxide Co3V2O8 (Applicant Fueß, Hartmut )
• Experimental charge densities of weakly bound complexes: Dispersive interactions and influence of relativity on calculated charge densities (Applicant Krossing, Ingo )
• Experimental Electron Density in Unusually Structured Organometallic Compounds (Applicants Erker, Gerhard ;  Grimme, Stefan )
• Experimental electron density studies of secondary interactions in solids (Applicants Englert, Ullrich ;  Lehmann, Christian )
• Ladungsdichte und topologische Eigenschaften von Boranen und deren Lewis-Säure Base Adukten - Charge Density and Topolgical Properties of Boranes and their Lewis Acid Base Adducts (Applicant Luger, Peter )
• Ladungsdichteänderungen unter Einfluss eines externen hohen elektrischen Feldes : Untersuchung der bindungsselektiven Umverteilung der Valenzelektronendichte - Charge density response to an external high electric field (Applicant Pietsch, Ullrich )
• Ladungsdichteänderungen unter Einfluss eines externen hohen elektrischen Feldes : Untersuchung der bindungsselektiven Umverteilung der Valenzelektronendichte - Charge density response to an external high electric field (Applicant Kirfel, Armin H. )
• Metal-metal and metal-ligand interactions from a viewpoint of direct space functionals (Applicant Kohout, Miroslav )
• Methodological Developments in X-ray Charge Density Determination (Applicant Koritsanszky, Tibor )
• On the Nature and Origin of Ligand-induced Charge Concentrations: The Key dor Controlling C-H Activation Processes in Electron-Rich Transition Metal Complexes (Applicant Scherer, Wolfgang )
• On the Nature and Origin of Ligand-induced Charge Concentrations: The Key dor Controlling C-H Activation Processes in Electron-Rich Transition Metal Complexes (Applicant Reiher, Markus )
• On the Nature and Origin of Ligand-induced Charge Concentrations: The Key for Controlling C-H Activation Processes in Electron-Rich Transition Metal Complexes (Applicants Eickerling, Georg ;  Himmel, Hans-Jörg ;  Scherer, Wolfgang )
• Push-Pull Nonlinear Optical and Photorefractive Chromophores for Electron Density Studies (Applicant Würthner, Frank )
• Quantification of Substituent Effects in Catalysis by Combined Experimental and Theoretical Charge Density Studies: The Key for Efficient Ligand Tailoring in Catalysis (Applicant Thiel, Werner R. )
• Quantification of Substituent Effects in Catalysis by Combined Experimental and Theoretical Charge Density Studies: The Key for Efficient Ligand Tailoring in Catalysis (Applicant Scherer, Wolfgang )
• Raman spectroscopy filling the gap between single crystal and liquid phase investigations to determine electron density related molecular characteristics (Applicant Popp, Jürgen )
• Solvent and Crystal Field Effects on Dipolar and Optical Properties of Photorefractive Merocyanine Dyes - Einfluss von Lösungsmittel- und Kristallfeldeffekten auf dipolare und optische Eigenschaften photorefraktiver Merocyanin-Farbstoffe (Applicants Lehmann, Christian ;  Würthner, Frank )
• The Electronic Structure of TiO2 and VO2: A Joined Electron-Density Study of two Materials in Position, Momentum and Phase Space (Applicant Weyrich, Wolf )
• The Electronic Structure of TiO2, VO2 and Related Transition-Metal Oxides: A Joined Electron-Density Study of Materials in Position, Momentum and Phase Space. (Applicants Fueß, Hartmut ;  Weyrich, Wolf )
• The experimental charge density distribution as a key to the understanding of structure/reactivity patterns of alkyllithium and benzyllithium compounds (Applicant Strohmann, Carsten )
• The maximum entropy method for accurate charge-density studies, and its application to proteins and other molecules of biological interest (Applicant van Smaalen, Sander )
• Transitionmetal carbene complexes: Experimental Electron Density - A Tool Towards Controlling Catalytic Activity (Applicant Lehmann, Christian )
• Transitionmetal carbene complexes: Experimental Electron Density - A Tool Towards Controlling Catalytic Activity (Applicant Fürstner, Alois )
• Using quantum chemical computations to study the electron density and its influence on the reactivity (Applicant Engels, Bernd )

• Spokesperson: Professor Dr. Dietmar Stalke