Chemistry

Professor Elfi Kraka

 

Professor and Chair Office:  231 Fondren Science 
Department of Chemistry  Phone:  (214) 768-1609 
Southern Methodist University  Fax:  (214) 768-4089
PO Box 750314  e-mail:  ekraka at smu dot edu 
Dallas, TX 75275-0314     

[Computational and Theoretical Chemistry (CATCO) Website]

Education and :

  • Ph.D. University of Köln, 1984
  • Postdoctoral research, Argonne National Laboratory, 1985-1987
  • Postdoctoral research at the University of Köln, 1984
  • Assistant professor of Theoretical Chemistry, Göteborg University, 1990-1991
  • Associate professor of Theoretical Chemistry, Göteborg University, 1993-1997
  • Professor of Theoretical Chemistry, Göteborg University, 1997-2005
  • Professor, Department of Chemistry, University of the Pacific, 2005-2009
  • Professor, Department of Chemistry, Southern Methodist University, 2009-

Research Interests:

Computational, Quantum Mechanics, Drug Discovery

Specific areas of interest include:

  • Computer assisted drug design as an efficient tool to cut down the long time needed for the development of a new drug, computer assisted design of new non-toxic enediyne anti-cancer leads; description of natural endiynes; investigation of artimicin (antimalaria drug), resourcin, dopamine, description of the chemical reactivity of acrylamide in heated food.
  • Development of new quantum chemical methods, in particular, DFT methods for the description of van der Waals complexes; ROSS-DFT for biradicals, self-interaction free DFT methods.
  • Investigation of the mechanism of chemical reactions with the "Unified Reaction Valley Approach (URVA)", analysis of symmetry-allowed and symmetry-forbidden pericyclic reactions, classification of different types of chemical reactions according to their reaction path curvature patterns.
  • Investigation of the structure and stability of van der Waals complexes, analysis of the forces that act between molecules in bulk matter and investigation of van der Waals interactions between a solute and a solvent or between adsorbed molecules on surfaces.
  • Development of new chemical models and refinement of old chemical models in terms of an analysis of the electron density distribution with emphasis on the elucidation of chemical structure and bonding, (e.g. strain, aromaticity, homoaromaticity). Extension of these models to reacting systems.

Selected Publications:

  1. Quantitative Assessment of Halogen Bonding Utilizing Vibrational Spectroscopy, V. Oliveira, E. Kraka, and D. Cremer, Inorg. Chem., 56, 488-502 (2017).
  2. A Reaction Valley Investigation of the Cycloaddition of 1,3-Dipoles with the Dipolarophiles Ethene and Acetylene: Solution of a Mechanistic Puzzle, T. Sexton, M. Freindorf, E. Kraka, and D. Cremer, J. Phys. Chem. A., 120, 8400–8418 (2016).
  3. The Intrinsic Strength of the Halogen Bond: Electrostatic and Covalent Contributions Described by Coupled Cluster Theory, V. Oliveira, E. Kraka, and D. Cremer, Phys. Chem. Chem. Phys., 18, 33031-33046 (2016).
  4. Quantitative Assessment of Aromaticity and Antiaromaticity Utilizing Vibrational Spectroscopy, D. Setiawan, E. Kraka, and D. Cremer, J. Org. Chem., 81, 9669–9686 (2016).
  5. A mechanistic study of ß-hydride eliminations in Au(I) and Au(III) complexes based on features of the reaction valley, M. C. Reis, C. Silva López, E. Kraka, D. Cremer, and O. Nieto Faza, Inorg. Chem., 55, 8636-8645 (2016).
  6. The Extraordinary Mechanism of the Diels-Alder Reaction: Investigation of Stereochemistry, Charge Transfer, Charge Polarization, and Biradicaloid Formation, T. Sexton, E. Kraka, and D. Cremer, J. Phys. Chem. A, 120, 1097-1111 (2016).
  7. A Direct Measure of Metal-Ligand Bonding Replacing the Tolman Electronic Parameter, D. Setiawan, R. Kalescky, E. Kraka, and D. Cremer, J. Inorg. Chem., 55, 2332–2344 (2016).
  8. A New Method for Describing the Mechanism of a Chemical Reaction Based on the Unified Reaction Valley Approach, W. Zou, T. Sexton, E. Kraka, M. Freindorf, and D. Cremer, J. Chem. Theory Comput., 12, 650–663 (2016).
  9. Reevaluation of the Bond Length - Bond Strength Rule: The Stronger Bond is not always the Shorter Bond, D. Setiawan, E. Kraka, and D. Cremer, J. Comp. Chem., 37, 130-142 (2016).
  10. Solving the pericyclic - pseudopericyclic puzzle in the ringclosure reactions of 1,2,4,6-heptatetraene derivatives, C. S. López, O. Nieto Faza, M. Freindorf, E. Kraka, and D. Cremer, J. Org. Chem., 81, 404−414 (2016).
  11. Hidden Bond Anomalies: The Peculiar Case of the Fluorinated Amine Chalcogenides, D. Setiawan, E. Kraka, and D. Cremer, J. Phys. Chem A, 119, 9541−9556 (2015).
  12. Strength of the Pnicogen Bond in Complexes Involving Group Va Elements N, P, and As., D. Setiawan, E. Kraka, and D. Cremer, J. Phys. Chem. A, 119, 1642-1656 (2014).
  13. The 25th Austin Symposium on Molecular Structure and Dynamics, D. Cremer and E. Kraka, J. Phys. Chem. A., 119, 1443-1445 (2014).

Courses Taught:

  • Molecular Modeling and Computer Assisted Drug Design
  • Applied Computational Chemistry