Theoretical & Ecological Chemistry


Sub-project 7:

Design of new In and Ge ligands – Computational chemistry analysis and optimization of their suitability as chelators

June 1ˢᵗ 2013 – May 31ˢᵗ 2017
Responsible professor and other scientist:
Students on the project:
Aim of sub-project:
The overall goal of extracting In and Ge from raw material can be decomposed into three major steps: Microbial leaching, selective metal extraction through organic chelators or membrane devices, and subsequent thermal or electrolytic processing. The present sub-project contributes to the second major step, optimizing the suitability and selectivity of organic chelators through quantum chemical DFT (density functional theory) analyses of their molecular and electronic structures and complex formation energies. To this end, a tight cooperation is envisaged with sub-project 8 synthesizing chelator candidates, aiming at a rationale for their design and for predictively assessing their chelating efficiency. The expertise builds on computational chemistry research into different organic and bioinorganic areas of work.1-5
Ongoing work and results:
Project still in progress.
Publications from sub-project:
Not available.
Student theses related to sub-project:
Not available.
Possible additional student projects:
To be defined.
­Literature cited:
  • [1] Szymoszek A, Wenzel B, Scheunemann M, Steinbach J, Schüürmann G 2008. First CoMFA characterization of vesamicol analogs as ligands for the vesicular acetylcholine transporter. J. Med. Chem. 51: 2128-2136.
  • [2] Schwöbel J, Ebert R-U, Kühne R, Schüürmann G 2009. Modeling the H Bond Donor Strength of –OH, –NH, and –CH Sites by Local Molecular Parameters. J. Comput. Chem. 30: 1454-1464.
  • [3] Wondrousch D, Böhme A, Thaens D, Ost N, Schüürmann G 2010. Local Electrophilicity Predicts the Toxicity-Relevant Reactivity of Michael Acceptors. J. Phys. Chem. Lett. 1: 1605-1610.
  • [4] Yu H, Ebert R-U, Kühne R, Schüürmann G 2011. Prediction of the Dissociation Constant pKa of Organic Acids from Local Molecular Parameters of Their Electronic Ground State. J. Chem. Inf. Mod. 51: 2336-2344.
  • [5] Ji L, Schüürmann G 2013. Model and Mechanism: N-hydroxylation of Primary Aromatic Amines by Cytochrome P450. Angew. Chem. Int. Ed. 52: 744-748; Angew. Chem. 125: 772-776.