Professor Tore Brinck
Head of the Department of Chemistry
KTH Main Campus
Applied Physical Chemistry
Teknikringen 30, floor 6
Applied Physical Chemistry
KTH Royal Institute of Technology
SE 100 44 Stockholm
Phone: +46-8-790 8210
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.
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.