Stefan Grimme

Summary

Country: Germany

Publications

  1. ncbi request reprint The importance of inter- and intramolecular van der Waals interactions in organic reactions: the dimerization of anthracene revisited
    Stefan Grimme
    Theoretische Organische Chemie, Organisch Chemisches Institut der Universitat Munster, Corrensstrasse 40, 48149 Munster, Germany
    Angew Chem Int Ed Engl 45:625-9. 2006
  2. ncbi request reprint An aryldihydronaphthalene lignan with a novel type of ring system and further new lignans from linum perenne L
    Thomas J Schmidt
    Institut für Pharmazeutische Biologie und Phytochemie IPBP, Westfalische Wilhelms Universitat Munster, Munster, Germany
    Planta Med 73:1574-80. 2007
  3. ncbi request reprint When do interacting atoms form a chemical bond? Spectroscopic measurements and theoretical analyses of dideuteriophenanthrene
    Stefan Grimme
    Westfalische Wilhelms Universitat, Organisch Chemisches Institut, Corrensstrasse 40, 48149 Munster, Germany
    Angew Chem Int Ed Engl 48:2592-5. 2009
  4. ncbi request reprint Cation-cation "attraction": when London dispersion attraction wins over Coulomb repulsion
    Stefan Grimme
    Organisch Chemisches Institut, Westfälische Wilhelms Universität, Corrensstrasse 40, D 48149 Münster, Germany
    Inorg Chem 50:2619-28. 2011
  5. doi request reprint Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2
    Stefan Grimme
    Theoretische Organische Chemie, Organisch Chemisches Institut der Universitat Munster, Corrensstrasse 40, D 48149, Munster, Germany
    Phys Chem Chem Phys 10:3327-34. 2008
  6. ncbi request reprint Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals
    Lars Goerigk
    Theoretische Organische Chemie, , Corrensstrasse 40, D 48149, , Germany
    Phys Chem Chem Phys 11:4611-20. 2009
  7. ncbi request reprint n-Alkane isodesmic reaction energy errors in density functional theory are due to electron correlation effects
    Stefan Grimme
    Organisch Chemisches Institut, Westfalische Wilhelms Universitat Munster, Corrensstr 40, 48149 Munster, Germany
    Org Lett 12:4670-3. 2010
  8. ncbi request reprint A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
    Stefan Grimme
    Theoretische Organische Chemie, Organisch Chemisches Institut, , Germany
    J Chem Phys 132:154104. 2010
  9. ncbi request reprint Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules
    Stefan Grimme
    Theoretische Organische Chemie, Organisch Chemisches Institut der Universitat Munster, Corrensstrasse 40, D 48149 Munster, Germany
    Org Biomol Chem 5:741-58. 2007
  10. doi request reprint Effect of the damping function in dispersion corrected density functional theory
    Stefan Grimme
    Theoretische Organische Chemie, Organisch Chemisches Institut der Universitat Munster, Munster, Germany
    J Comput Chem 32:1456-65. 2011

Collaborators

  • Armido Studer
  • Hellmut Eckert
  • Tobias Schwabe
  • Jean Pierre Djukic
  • Martin Korth
  • Robert Wolf
  • Ralf Tonner
  • Junichiro Yamaguchi
  • Bernhard Wünsch
  • Chao Chen
  • Frank Neese
  • Thomas J Schmidt
  • F Ekkehardt Hahn
  • Hans Ulrich Humpf
  • Yasuhiro Ohki
  • Günter Haufe
  • Isabella Hyla-Kryspin
  • Roland Frohlich
  • Lars Goerigk
  • Thomas Wiegand
  • Christian Mück-Lichtenfeld
  • Gerhard Erker
  • Gerald Kehr
  • Holger Kruse
  • Jens Antony
  • Manuel Piacenza
  • Birgitta Schirmer
  • Stephan Ehrlich
  • Jonas Moellmann
  • Constantin G Daniliuc
  • Muhammad Sajid
  • Mark P Waller
  • Georg Bender
  • Marc Steinmetz
  • Philipp Feldhaus
  • Kristine Müther
  • Waldemar Hujo
  • Christian Wiese
  • Achim Bruch
  • Chih Ming Chou
  • Bao Hua Xu
  • Dennis Heitmann
  • Suman De Sarkar
  • Thérèse Hémery
  • Martin Oestreich
  • Cornelia M Mömming
  • Dieter Hoppe
  • Sebastian Rendler
  • Makoto Moriya
  • Santiago E Vaillard
  • Jochen Becker
  • Michael Merkel
  • Christiane Ernst
  • Bert Fraser-Reid
  • Jennifer Malberg
  • Birgit Wibbeling
  • Johannes A M Hepperle
  • Timothy H Warren
  • Quang Minh Dao
  • Sylvia Kirchberg
  • Brooks J Culotta
  • Jeffrey L Petersen
  • Kenichiro Itami
  • Annika Stute
  • Allan Jay P Cardenas
  • Olga Ekkert
  • Kirika Ueda
  • Diana Hoppe
  • Peter Brust
  • Werner Reckien
  • Michael Ruck
  • Dennis P Curran
  • Thomas Bredow
  • Alexander Hepp
  • Dimitrios G Liakos
  • Eva Grosse Maestrup
  • Joyram Guin
  • Dirk Schepmann
  • Tania Pape
  • Robert Huenerbein
  • Silke Frömel
  • Björn Brüske
  • Oliver Plefka
  • Gertrud Auer
  • Betül Karatas
  • Niclas Möller
  • Bernt Krebs
  • Annette Rompel
  • Mateuz Mach
  • Urs Schlueter

Detail Information

Publications56

  1. ncbi request reprint The importance of inter- and intramolecular van der Waals interactions in organic reactions: the dimerization of anthracene revisited
    Stefan Grimme
    Theoretische Organische Chemie, Organisch Chemisches Institut der Universitat Munster, Corrensstrasse 40, 48149 Munster, Germany
    Angew Chem Int Ed Engl 45:625-9. 2006
  2. ncbi request reprint An aryldihydronaphthalene lignan with a novel type of ring system and further new lignans from linum perenne L
    Thomas J Schmidt
    Institut für Pharmazeutische Biologie und Phytochemie IPBP, Westfalische Wilhelms Universitat Munster, Munster, Germany
    Planta Med 73:1574-80. 2007
    ..The occurrence of aryldihydronaphthalenes in the genus Linum or the Linaceae has not been reported before...
  3. ncbi request reprint When do interacting atoms form a chemical bond? Spectroscopic measurements and theoretical analyses of dideuteriophenanthrene
    Stefan Grimme
    Westfalische Wilhelms Universitat, Organisch Chemisches Institut, Corrensstrasse 40, 48149 Munster, Germany
    Angew Chem Int Ed Engl 48:2592-5. 2009
    ..These findings and the results of theoretical analysis are in conflict with interpretations that describe this interaction as strongly stabilizing...
  4. ncbi request reprint Cation-cation "attraction": when London dispersion attraction wins over Coulomb repulsion
    Stefan Grimme
    Organisch Chemisches Institut, Westfälische Wilhelms Universität, Corrensstrasse 40, D 48149 Münster, Germany
    Inorg Chem 50:2619-28. 2011
    ....
  5. doi request reprint Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2
    Stefan Grimme
    Theoretische Organische Chemie, Organisch Chemisches Institut der Universitat Munster, Corrensstrasse 40, D 48149, Munster, Germany
    Phys Chem Chem Phys 10:3327-34. 2008
    ..Although in this case only one aromatic ring (and a glycyl moiety) is involved, the same sigma-sigma, sigma-pi, and pi-pi correlations seem to dominate the shape of the potential energy surface...
  6. ncbi request reprint Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals
    Lars Goerigk
    Theoretische Organische Chemie, , Corrensstrasse 40, D 48149, , Germany
    Phys Chem Chem Phys 11:4611-20. 2009
    ..g. b3-lyp)...
  7. ncbi request reprint n-Alkane isodesmic reaction energy errors in density functional theory are due to electron correlation effects
    Stefan Grimme
    Organisch Chemisches Institut, Westfalische Wilhelms Universitat Munster, Corrensstr 40, 48149 Munster, Germany
    Org Lett 12:4670-3. 2010
    ..Highly accurate CCSD(T)/CBS data are provided that are recommended in thermochemical benchmarks...
  8. ncbi request reprint A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
    Stefan Grimme
    Theoretische Organische Chemie, Organisch Chemisches Institut, , Germany
    J Chem Phys 132:154104. 2010
    ..We propose the revised DFT-D method as a general tool for the computation of the dispersion energy in molecules and solids of any kind with DFT and related (low-cost) electronic structure methods for large systems...
  9. ncbi request reprint Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules
    Stefan Grimme
    Theoretische Organische Chemie, Organisch Chemisches Institut der Universitat Munster, Corrensstrasse 40, D 48149 Munster, Germany
    Org Biomol Chem 5:741-58. 2007
    ..In selected cases we partition the interaction energies into the most relevant contributions from exchange-repulsion, electrostatics, and dispersion in order to provide qualitative insight into the binding character...
  10. doi request reprint Effect of the damping function in dispersion corrected density functional theory
    Stefan Grimme
    Theoretische Organische Chemie, Organisch Chemisches Institut der Universitat Munster, Munster, Germany
    J Comput Chem 32:1456-65. 2011
    ..In any case, the differences between the two methods are much smaller than the overall dispersion effect and often also smaller than the influence of the underlying density functional...
  11. doi request reprint Configurationally labile enantioenriched lithiated 3-arylprop-2-enyl carbamates: joint experimental and quantum chemical investigations on the equilibrium of epimers
    Thérèse Hémery
    Organisch Chemisches Institut, Westfalische Wilhelms Universitat Munster, Germany
    J Org Chem 75:5716-20. 2010
    ..The quantum chemical computations allow the prediction of the enantiomeric excess that can be expected...
  12. ncbi request reprint Frustrated Lewis pair addition to conjugated diynes: formation of zwitterionic 1,2,3-butatriene derivatives
    Philipp Feldhaus
    Organisch Chemisches Institut der Westfalischen Wilhelms Universitat Munster, Corrensstrasse 40, 48149 Munster, Germany
    Dalton Trans 41:9135-42. 2012
    ..Compounds 5, 6, 7, 8, 9 were analyzed by X-ray diffraction...
  13. ncbi request reprint Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability
    Tobias Schwabe
    Theoretische Organische Chemie, Organisch Chemisches Institut der Universitat Munster, D 48149, Germany
    Phys Chem Chem Phys 9:3397-406. 2007
    ..In all tested cases the results from the standard B3LYP approach are also significantly improved, and we recommend the general use of dispersion corrections in DFT treatments...
  14. doi request reprint Stereoselective alcohol silylation by dehydrogenative Si-O coupling: scope, limitations, and mechanism of the cu-h-catalyzed non-enzymatic kinetic resolution with silicon-stereogenic silanes
    Sebastian Rendler
    Organisch Chemisches Institut, Westfalische Wilhelms Universitat Munster, Corrensstrasse 40, 48149 Munster, Germany
    Chemistry 14:11512-28. 2008
    ....
  15. ncbi request reprint New insights into frustrated Lewis pairs: structural investigations of intramolecular phosphane-borane adducts by using modern solid-state NMR techniques and DFT calculations
    Thomas Wiegand
    Institut für Physikalische Chemie and Graduate School of Chemistry, WWU Munster, Corrensstrasse 30, D 48149 Munster, Germany
    J Am Chem Soc 134:4236-49. 2012
    ..These deviations suggest non-zero contributions from anisotropic indirect spin-spin (J anisotropy) interactions, thereby offering additional evidence for covalent bonding...
  16. doi request reprint Cooperativity in noncovalent interactions of biologically relevant molecules
    Jens Antony
    Universitat Munster, Organisch Chemisches Institut, Corrensstrasse 40, D 48149 Munster, Germany
    Phys Chem Chem Phys 11:8440-7. 2009
    ....
  17. doi request reprint Structural Features of [(CpPPh2AuCl)2ZrCl2]: exploring the limits of aurophilic interactions
    Makoto Moriya
    Organisch Chemisches Institut, Universitat Munster, Corrensstrasse 40, 48149 Munster, Germany
    Chem Asian J 3:753-8. 2008
    ..Quantum-chemical calculations rationalized the absence of an aurophilic AuAu interaction in 6 by showing that a combination of noncovalent forces overcompensates any possible attractive AuAu interaction...
  18. doi request reprint Fully ab initio protein-ligand interaction energies with dispersion corrected density functional theory
    Jens Antony
    Universitat Munster, Organisch Chemisches Institut, Germany
    J Comput Chem 33:1730-9. 2012
    ..The PL interaction energies for two typical complexes obtained ab initio for the first time are found to be rather large (-30 and -54 kcal/mol)...
  19. doi request reprint A DFT-D study of structural and energetic properties of TiO2 modifications
    Jonas Moellmann
    Organisch Chemisches Institut, Universitat Munster, Corrensstrasse 40, D 48149 Munster, Germany
    J Phys Condens Matter 24:424206. 2012
    ..Additionally, the influence of dispersion interactions on the relaxation of the TiO(2)(110) surface is investigated...
  20. doi request reprint Splitting of dihydrogen by five-membered zirconacycloallenoids: a novel pathway to conjugated diene zirconocene complexes
    Georg Bender
    Organisch Chemisches Institut der Universitat Munster, Corrensstrasse 40, 48149 Munster, Germany
    Chem Commun (Camb) 48:11085-7. 2012
    ..The reaction involves splitting of the H(2) molecule between the metal center and a ligand carbon atom...
  21. doi request reprint Calculation of electronic circular dichroism spectra with time-dependent double-hybrid density functional theory
    Lars Goerigk
    Theoretische Organische Chemie, Organisch Chemisches Institut, Universitat Munster, Corrensstrasse 40, D 48149 Munster, Germany
    J Phys Chem A 113:767-76. 2009
    ..Therefore, we can recommend the use of the new double-hybrid approach for the computation of CD and the prediction of absolute configurations of chiral molecules...
  22. doi request reprint Conformational preferences and basicities of monofluorinated cyclopropyl amines in comparison to cyclopropylamine and 2-fluoroethylamine
    Isabella Hyla-Kryspin
    Organisch Chemisches Institut der Universitat Munster, Corrensstr 40, D 48149, Munster, Germany
    Org Biomol Chem 6:4167-75. 2008
    ..1 kcal mol(-1)) is controlled by the charge of the nitrogen atom, while that of cis-2c and trans-2a is overlap controlled as a result of different hybridization of the nitrogen lone-pair [sp4.34 (cis-2c), sp4.07 (trans-2a)]...
  23. ncbi request reprint Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects
    Tobias Schwabe
    Theoretische Organische Chemie, Organisch Chemisches Institut der Universitat Munster, Corrensstrasse 40, D 48149, Munster, Germany
    Phys Chem Chem Phys 8:4398-401. 2006
    ..1 kcal mol(-1), respectively). The big improvement compared to common density functionals is further demonstrated by the reduction of the maximum and minimum errors (outliers) and by much smaller errors for complicated molecular systems...
  24. ncbi request reprint Reaction of aminodihydropentalenes with HB(C6F5)2: the crucial role of dihydrogen elimination
    Bao Hua Xu
    Organisch Chemisches Institut der Universität Münster, Corrensstrasse 40, 48149 Münster, Germany
    J Am Chem Soc 133:3480-91. 2011
    ..The trapping reactions of 9a with HCl and PhCHO, respectively, led to the addition products 13 and 14. Compounds 3c, 7a,b, 10a,b, 11, 13, and 14 were characterized by X-ray diffraction...
  25. ncbi request reprint Exploring the limits of frustrated Lewis pair chemistry with alkynes: detection of a system that favors 1,1-carboboration over cooperative 1,2-P/B-addition
    Chao Chen
    Organisch Chemisches Institut, Westfalische Wilhelms Universitat Munster, Corrensstraße 40, 48149 Munster, Germany
    Chem Asian J 5:2199-208. 2010
    ..The analogous reaction of 1-pentyne with the phosphorous-free system [{(C₆F₅)₂B-(CH₂)₃-Cp)}CpZrCl₂] (9) gave the respective 1,1-carboboration products ((Z)-10/(E)-10≈1.3:1)...
  26. ncbi request reprint A unique transition metal-stabilized silicon cation
    Kristine Müther
    Organisch Chemisches Institut, Westfälische Wilhelms Universität Münster, Corrensstrasse 40, 48149 Münster, Germany
    J Am Chem Soc 133:12442-4. 2011
    ..The positive charge is still localized at the silicon atom that also retains a quasi-planar configuration...
  27. doi request reprint Toward the exact solution of the electronic Schrödinger equation for noncovalent molecular interactions: worldwide distributed quantum monte carlo calculations
    Martin Korth
    Organisch Chemisches Institut, Universitat Munster, Corrensstrasse 40, D 48149 Munster, Germany
    J Phys Chem A 112:2104-9. 2008
    ..We also investigated in detail all technical parameters of the QMC simulations and recommend a careful optimization procedure of the Jastrow correlation factors in order to obtain numerically stable and reliable results...
  28. ncbi request reprint Reactions of an intramolecular frustrated Lewis pair with unsaturated substrates: evidence for a concerted olefin addition reaction
    Cornelia M Mömming
    Organisch Chemisches Institut der Universitat Munster, Corrensstrasse 40, 48149 Munster, Germany
    J Am Chem Soc 131:12280-9. 2009
    ..The addition products were characterized by X-ray crystal structure analyses...
  29. doi request reprint Solid state NMR studies and chemical shift calculations of a gold(I) complex with a diphosphacyclobutadiene cobaltate sandwich anion
    Thomas Wiegand
    Institut für Physikalische Chemie and Graduate School of Chemistry, Westfalische Wilhelms Universitat Munster, Munster, Germany
    Solid State Nucl Magn Reson 53:13-9. 2013
    ..Based on these results, a previous assignment made for the complex salts [Au(PMe3)4][Au{Co(P2C2Ad2)2}2] and [K(18-crown-6)(thf)2][Au{Co(P2C2Ad2)2}2] (Ad=adamantyl) must be corrected...
  30. doi request reprint Solid-state NMR as a spectroscopic tool for characterizing phosphane-borane frustrated lewis pairs
    Thomas Wiegand
    Institut für Physikalische Chemie and Graduate School of Chemistry, WWU Munster, Corrensstrasse 30, 48149 Munster, Germany
    Top Curr Chem 332:291-345. 2013
    ..e., boron-phosphorus distances and other local geometry aspects) relating to the catalytic activities of these exciting materials...
  31. doi request reprint Why the standard B3LYP/6-31G* model chemistry should not be used in DFT calculations of molecular thermochemistry: understanding and correcting the problem
    Holger Kruse
    Theoretische Organische Chemie, Organisch Chemisches Institut der Universitat Munster, Corrensstrasse 40, D 48149 Munster, Germany
    J Org Chem 77:10824-34. 2012
    ..The energy corrections are made available by a Web service ( http://www.thch.uni-bonn.de/tc/gcpd3 ) and by freely available software...
  32. ncbi request reprint Investigating inclusion complexes using quantum chemical methods
    Mark P Waller
    Theoretische Organische Chemie, Organisch Chemisches Institut der Universitat Munster, Corrensstrasse 40, D 48149 Munster, Germany
    Chem Soc Rev 41:3119-28. 2012
    ..These case studies were carefully chosen to help illustrate how one may accurately investigate inclusion complexes, at a modest computational cost, using state-of-the-art quantum chemical methods (67 references)...
  33. doi request reprint Protein-ligand interaction energies with dispersion corrected density functional theory and high-level wave function based methods
    Jens Antony
    Organisch Chemisches Institut, Universitat Munster, Munster, Germany
    J Phys Chem A 115:11210-20. 2011
    ....
  34. doi request reprint System-dependent dispersion coefficients for the DFT-D3 treatment of adsorption processes on ionic surfaces
    Stephan Ehrlich
    Theoretische Organische Chemie, Organisch Chemisches Institut der Universitat Munster, Corrensstrasse 40, 48149 Munster, Germany
    Chemphyschem 12:3414-20. 2011
    ..The extended DFT-D3 scheme also provides accurate non-covalent interactions for ionic systems without empirical adjustments and is suggested as a general tool in surface science...
  35. ncbi request reprint One product, two pathways: initially divergent radical reactions reconverge to form a single product in high yield
    Achim Bruch
    Organisch Chemisches Institut, Westfalische Wilhelms Universitat, Corrensstrasse 40, 48149 Munster, Germany
    J Am Chem Soc 133:16270-6. 2011
    ..Origins of the selectivity are suggested on the basis of conformational analysis of the products using both X-ray crystallography and density functional theory calculations...
  36. doi request reprint Radical-transfer hydroamination of olefins with N-aminated dihydropyridines
    Chih Ming Chou
    Organisch Chemisches Institut, Westfalische Wilhelms Universitat Munster, Corrensstrasse 40, 48149 Munster, Germany
    Chem Asian J 6:1197-209. 2011
    ..Hydroamination products were obtained as protected amines that are readily isolated...
  37. doi request reprint Comparison of the performance of dispersion-corrected density functional theory for weak hydrogen bonds
    Waldemar Hujo
    Universität Münster Organisch Chemisches Institut, Corrensstr 40, D 48149 Munster, Germany
    Phys Chem Chem Phys 13:13942-50. 2011
    ..Comparison of the DFT-D3 and VV10 results leads to the conclusion that the short-range exchange-correlation functional and not the dispersion correction mainly determines the achievable accuracy...
  38. doi request reprint Enantioselective σ1 receptor binding and biotransformation of the spirocyclic PET tracer 1'-benzyl-3-(3-fluoropropyl)-3H-spiro[[2]benzofuran-1,4'-piperidine]
    Christian Wiese
    Institut für Pharmazeutische und Medizinische Chemie der Universität Münster, Hittorfstraße 58 62, Munster, Germany
    Chirality 23:148-54. 2011
    ..The structures of the main metabolites of both enantiomers were elucidated by determination of the exact mass using an Orbitrap-LC-MS system. These experiments showed a stereoselective biotransformation of the enantiomers of 2...
  39. doi request reprint Structural characterization of phosphorus-based networks and clusters: 31P MAS NMR spectroscopy and magnetic shielding calculations on Hittorf's phosphorus
    Thomas Wiegand
    Institut fur Physikalische Chemie, Graduate School of Chemistry, WWU Munster, Corrensstrasse 30, 48149 Munster, Germany
    Chemistry 17:8739-48. 2011
    ..The combined spectroscopic and quantum chemical approach applied here and the increased theoretical understanding of (31)P chemical shifts will facilitate the structural elucidation of other phosphorus-based clusters and networks...
  40. doi request reprint Quantum chemistry of FLPs and their activation of small molecules: methodological aspects
    Birgitta Schirmer
    Organisch Chemisches Institut, Westfalische Wilhelms Universitat Munster, Germany
    Top Curr Chem 332:213-30. 2013
    ..This new finding emphasizes the important role of the solvent for FLP chemistry involving zwitterionic species. According to our results the future for reliable quantum chemistry of FLP processes is bright...
  41. ncbi request reprint A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
    Lars Goerigk
    Theoretische Organische Chemie, Organisch Chemisches Institut der Universitat Munster, Corrensstraße 40, D 48149 Munster, Germany
    Phys Chem Chem Phys 13:6670-88. 2011
    ..We also show that there is no statistical correlation between a functional's accuracy for atomization energies and the performance for chemically more relevant reaction energies...
  42. ncbi request reprint The crucial role of dispersion in the cohesion of nonbridged binuclear os --> cr and os --> w adducts
    Stefan Grimme
    Organisch Chemisches Institut, Westfalische Wilhelms Universitat, Corrensstrasse 40, D 48149 Munster, Germany
    Inorg Chem 49:2911-9. 2010
    ..These results plead in favor of a systematic recourse to dispersion including DFT approximations when addressing organometallic and coordination complexes...
  43. ncbi request reprint N,N-addition of frustrated Lewis pairs to nitric oxide: an easy entry to a unique family of aminoxyl radicals
    Muhammad Sajid
    Organisch Chemisches Institut, Westfalische Wilhelms Universitat, Corrensstrasse 40, 48149 Munster, Germany
    J Am Chem Soc 134:10156-68. 2012
    ..3. The FLP-NO systems represent a new family of aminoxyl radicals that are easily available by N,N-cycloaddition of C(2)-bridged intramolecular P/B frustrated Lewis pairs to nitric oxide...
  44. ncbi request reprint Mechanistic Studies on the Pd-catalyzed Direct CH Arylation of 2-Substituted Thiophene Derivatives with Arylpalladium Bipyridyl Complexes
    Marc Steinmetz
    Westfalische Wilhelms Universitat Munster, Organisch Chemisches Institut, Corrensstrasse 40, 48149 Münster Germany, Fax 49 281 833 6523
    Chem Asian J 7:1256-60. 2012
    ..High-level DFT calculations reveal that CC bond formation occurs via a carbopalladation pathway and not via electrophilic palladation. These calculations give some indications regarding the regioselectivity of the thiophene arylation...
  45. ncbi request reprint Theoretical analysis of cooperative effects of small molecule activation by frustrated Lewis pairs
    Christian Mück-Lichtenfeld
    Organisch Chemisches Institut der Universitat Munster, Corrensstraße 40, 48149 Munster, Germany
    Dalton Trans 41:9111-8. 2012
    ..We propose the isosurface representation of the many-body deformation density Δρ(mb) as a qualitative tool to visualize cooperative, non-additive effects in complex chemical systems...
  46. ncbi request reprint A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems
    Holger Kruse
    Theoretische Organische Chemie, Organisch Chemisches Institut der Universitat Munster, Corrensstr 40, D 48149 Munster, Germany
    J Chem Phys 136:154101. 2012
    ..The method is implemented in a freely available FORTRAN program obtainable from the author's website...
  47. doi request reprint Benchmarking density functional methods against the S66 and S66x8 datasets for non-covalent interactions
    Lars Goerigk
    Theoretische Organische Chemie, Organisch Chemisches Institut der Universitat Munster, Corrensstr 40, D 48149 Munster, Germany
    Chemphyschem 12:3421-33. 2011
    ....
  48. ncbi request reprint Estimation of the kinetic acidity from substrate conformation--stereochemical course of the deprotonation of cyclohexenyl carbamates
    Jochen Becker
    Organisch Chemisches Institut, Westfalische Wilhelms Universitat Munster, Corrensstrasse 40, 48149 Munster, Germany
    Angew Chem Int Ed Engl 46:1645-9. 2007
  49. ncbi request reprint Homolytic substitution at phosphorus for the synthesis of alkyl and aryl phosphanes
    Santiago E Vaillard
    Organisch Chemisches Institut, Westfalische Wilhelms Universitat, Corrensstrasse 40, 48149 Munster, Germany
    Angew Chem Int Ed Engl 46:6533-6. 2007
  50. ncbi request reprint NHC Catalyzed Oxidations of Aldehydes to Esters: Chemoselective Acylation of Alcohols in Presence of Amines
    Suman De Sarkar
    NRW Graduate School of Chemistry, Organisch Chemisches Institut, Westfalische Wilhelms Universitat, Corrensstrabetae 40, 48149, Munster, Germany
    J Am Chem Soc 132:1190-1. 2010
    ..Alcohols are selectively acylated in the presence of amines by cooperative carbene catalysis. Quantum chemical calculations support the suggested mechanism...
  51. ncbi request reprint Van der Waals complexes of polar aromatic molecules: unexpected structures for dimers of azulene
    Manuel Piacenza
    Theoretische Organische Chemie, Organisch Chemisches Institut der Universitat Munster, Corrensstrasse 40, D 48149 Munster, Germany
    J Am Chem Soc 127:14841-8. 2005
    ..General rules for predicting stable van der Waals complexes of polar pi systems are discussed...
  52. ncbi request reprint Palladium and platinum complexes of a benzannulated N-heterocyclic plumbylene with an unusual bonding mode
    Dennis Heitmann
    Institut fur Anorganische und Analytische Chemie, Westfalische Wilhelms Universitat Munster, Corrensstrasse 30, D 48149 Munster, Germany
    J Am Chem Soc 133:11118-20. 2011
    ..The experimentally determined metric parameters of complexes [2] and [3] are discussed on the basis of DFT calculations...
  53. ncbi request reprint Less symmetrical dicopper(II) complexes as catechol oxidase models--an adjacent thioether group increases catecholase activity
    Michael Merkel
    Institut für Anorganische und Analytische Chemie der Westfälischen Wilhelms Universität, Wilhelm Klemm Strasse 8, 48149 Munster, Germany
    Chemistry 11:1201-9. 2005
    ..The influence of a heteroatom in one arm of the ligand on catecholase activity and speciation in solution was studied by UV/Vis spectroscopy, ESI-MS experiments and, DFT calculations...
  54. ncbi request reprint Epoxidation of C-branched glycals: unexpected stereochemical results and their theoretical rationale
    Christiane Ernst
    Organisch Chemisches Institut der Westfälischen Wilhelms Universität, Corrensstr 40, D 48149, Munster, Germany
    Carbohydr Res 338:231-6. 2003
    ..A theoretical explanation is presented, based on the conformational preferences of the respective glycal half-chair conformations that were estimated by applying the BP density functional and a valence triple-zeta basis set...
  55. ncbi request reprint Van der Waals interactions in aromatic systems: structure and energetics of dimers and trimers of pyridine
    Manuel Piacenza
    Theoretische Organische Chemie, Organisch Chemisches Institut der Universitat Munster, Corrensstrasse 40, 48149 Munster, Germany
    Chemphyschem 6:1554-8. 2005
    ..Comparisons with previous results obtained by using only partially optimized model geometries strongly indicate that unconstrained optimizations are mandatory in such weakly bonded low-symmetry systems...
  56. ncbi request reprint Orthoesters versus 2-O-acyl glycosides as glycosyl donors: theorectical and experimental studies
    Bert Fraser-Reid
    Natural Products and Glycotechnology Research Institute Inc NPG, 4118 Swarthmore Road, Durham, NC 27707, USA
    Chemistry 9:4687-92. 2003
    ....