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
)