Professor Tore Brinck

Head of the Department of Chemistry

Tore Brinck

Office

KTH Main Campus
Applied Physical Chemistry
Teknikringen 30, floor 6

Address

Applied Physical Chemistry
KTH Royal Institute of Technology
SE 100 44 Stockholm
Sweden

Phone: +46-8-790 8210
E-mail: tore@kth.se
 

Research interests

The use of computational chemistry, and particularly quantum chemistry, for analysis and prediction of molecular properties, spectral characteristics and chemical reactivity, including mechanistic analyses. Important research topics include

  • Derivation of molecular descriptors defined in terms of the electron density distribution to be used in structure activity relationships for prediction of physical properties, solubility data, chemical and biological activity.
  • Prediction of solvent effects on the mechanisms, kinetics and thermodynamics of chemical reactions.
  • Rational design of enzyme catalysts for use in organic synthesis. On the basis of mechanistic analyses, enzyme mutants with altered reaction specificity have been proposed, and tested experimentally.
  • Development of novel high energy density materials (HEDM) for use as green propellants of spacecrafts. One focus area has been the stability, detection and synthesis of new all-nitrogen compounds, such as cyc-N3, cyc-N5- and td-N4. Another, understanding the stability and chemical reactivity of ammonium dinitramide to facilitate the design of stabilizers and polymers for propellant formulation.

Publications

Publications available at KTH's publication data base DiVA

Selected Publications

Rahm, M.; Brinck, T. "Dinitraminic acid (HDN) isomerization and self-decomposition revisited" Chem. Phys. 2008, 348, 53/60.

Rahm, M.; Brinck, T. "Novel 1,3-dipolar cycloadditions of dinitraminic acid: Implications for the chemical stability of ammonium dinitramide" J. Phys. Chem. A 2008, 112, 2456-2463.

Hagberg, D. P.; Marinado, T.; Karlsson, K. M.; Nonomura, K.; Qin, P.; Boschloo, G.; Brinck, T.; Hagfeldt, A.; Sun, L. "Tuning the HOMO and LUMO energy levels of organic chromophores for dye sensitized solar cells" J. Org. Chem. 2007, 72, 9550-9556.

Robbins, A. M.; Jin, P.; Brinck, T.; Murray, J. S.; Politzer, P. "Electrostatic potential as a measure of gas phase carbocation stability" Int. J. Quantum Chem. 2006, 106, 2904-2909.

Kona, J.; Brinck, T. "A combined molecular dynamics simulation and quantum chemical study on the mechanism for activation of the OxyR transcription factor by hydrogen peroxide" Org. Biomol. Chem. 2006, 4, 3468-3478.

Holm, A. H.; Brinck, T.; Daasbjerg, K. "Elucidation of the thermochemical properties of triphenyl- or tributyl-substituted Si-, Ge-, and Sn-centered radicals by means of electrochemical approaches and computations" J. Am. Chem. Soc. 2005, 127, 2677-2685.

Carlqvist, P.; Svedendahl, M.; Branneby, C.; Hult, K.; Brinck, T.; Berglund, P. "Exploring the active-site of a rationally redesigned lipase for catalysis of Michael-type additions" Chembiochem 2005, 6, 331-336.

Samuelsson, J.; Jonsson, M.; Brinck, T.; Johansson, M. "Thiol-ene coupling reaction of fatty acid monomers" J. Polym. Sci. Pol. Chem. 2004, 42, 6346-6352.

Branneby, C.; Carlqvist, P.; Hult, K.; Brinck, T.; Berglund, P. "Aldol additions with mutant lipase: analysis by experiments and theoretical calculations" J. Mol. Catal. B-Enzym. 2004, 31, 123-128.

Carlqvist, P.; Ostmark, H.; Brinck, T. "The stability of arylpentazoles" J. Phys. Chem. A 2004, 108, 7463-7467.

Rudberg, E.; Brinck, T. "Computation of Franck-Condon factors for many-atom systems: simulated photoelectron spectra of formic acid isotopologues" Chem. Phys. 2004, 302, 217-228.

Carlqvist, P.; Ostmark, H.; Brinck, T. "Computational study of the amination of halobenzenes and phenylpentazole. A viable route to isolate the pentazolate anion?" J. Org. Chem. 2004, 69, 3222-3225.

Woldegiorgis, A.; von Kieseritzky, F.; Dahlstedt, E.; Hellberg, J.; Brinck, T.; Roeraade, J. "Polymer-assisted laser desorption/ionization analysis of small molecular weight compounds" Rapid Commun. Mass Spectrom. 2004, 18, 841-852.

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