Detailseite
Development and application of a powerful computational tool for the topological analysis of molecular fields
Antragsteller
Professor Dr. Thomas Heine
Fachliche Zuordnung
Theoretische Chemie: Moleküle, Materialien, Oberflächen
Förderung
Förderung von 2006 bis 2010
Projektkennung
Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 20661269
Erstellungsjahr
2010
Zusammenfassung der Projektergebnisse
Keine Zusammenfassung vorhanden
Projektbezogene Publikationen (Auswahl)
- 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