Development and application of a powerful computational tool for the topological analysis of molecular fields

• Applicant: Professor Dr. Thomas Heine
• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: from 2006 to 2010
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 20661269

• Final Report Year: 2010

Final Report Abstract

No abstract available

Publications

• Description of Electron Delocalization via the Analysis of Molecular Fields. Chem. Rev. 105 (2005) 3812-3841
  G. Merino, A. Vela, and T. Heine
  
• Planar Tetracoordinate Carbons in Cyclic Hydrocarbons. Org. Letters 7 (2005) 1509-1512
  N. Perez, T. Heine, R. Barthel, G. Seifert, A. Vela, M. A. Mendez-Rojas, and G. Merino
  
• The magnetic shielding function of molecules and pi electron delocalization. Chem. Rev, 105 (2005) 3889-3910
  T. Heine, C. Corminboeuf, and G. Seifert
  
• The proton nuclear magnetic shielding tensors in biphenyl: Experiment and theory. J. Magn. Res. 175 (2005) 52-64
  F. Schönborn, H. Schmitt, H. Zimmermann , U. Haeberlen, C. Corminboeuf, G. Großmann and T. Heine
  
• Proton magnetic shielding tensor in benzene - from the individual molecule to the crystal. Angewandte Chemie International Edition in English 45 (2006), 7292-7295
  T. Heine, C. Corminboeuf, G. Grossmann, U. Haeberlen
  
• Borazine: to be or not to be aromatic. Structural Chemistry 18 (2007) 833-839
  R. Islas, E. Chamorro, J. Robles, T. Heine, J. C. Santos, G. Merino
  
• Boron rings enclosing planar hypercoordinate group 14 elements. J. Am. Chem. Soc. 129 (2007) 14767-14774
  R. Islas, T. Heine, K. Ito, P. v. R. Schleyer, G. Merino
  
• Electronic structure and reactivity of aromatic metal clusters. In: "Theoretical and Computational Chemistry Series"; A. Toro-Labb6, Ed., Chapter 10, pp. 203-218. Elsevier, The Netheriands, 2007
  P. González, J. Poater, G. Merino, T. Heine, M. Sola, J. Robles
  
• Recent Advances in Planar Tetracoordinate Carbon Chemistry. J. Comp. Chem. 28 (2007) 302-309
  G. Merino, M. A. Mendez-Rojas, A. Vela, T. Heine
  
• Sigma and Pi contributions to the induced magnetic field: indicators for the mobility of electrons in molecules. J. Comp. Chem. 28 (2007) 362-372
  T. Heine, R. Islas, and G. Merino
  
• Structure and Electron Delocalization in Al 4^2- and AI 4^-4. J. Chem. Theory Comput. 3 (2007) 775 - 781
  R. Islas, T. Heine, G. Merino
  
• Pentadienyl complexes of alkali metals: Structure and bonding. Organometallics 27 (2008) 827-833
  E. Cerpa, F. J. Tenorio, M. Contreras, M. Villanueva, H. I. Beltran, T. Heine, K. J. Donald, G. Merino