Research Topics
| Stefan GrimmeSummaryCountry: Germany Publications
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Detail Information
Publications
The importance of inter- and intramolecular van der Waals interactions in organic reactions: the dimerization of anthracene revisitedStefan Grimme
Theoretische Organische Chemie, , Corrensstrasse 40, , Germany
Angew Chem Int Ed Engl 45:625-9. 2006- An aryldihydronaphthalene lignan with a novel type of ring system and further new lignans from linum perenne LThomas 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... - When do interacting atoms form a chemical bond? Spectroscopic measurements and theoretical analyses of dideuteriophenanthreneStefan 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... - Cation-cation "attraction": when London dispersion attraction wins over Coulomb repulsionStefan Grimme
Organisch Chemisches Institut, Westfälische Wilhelms Universität, Corrensstrasse 40, D 48149 Münster, Germany
Inorg Chem 50:2619-28. 2011.... - A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-PuStefan 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... - Computation of accurate excitation energies for large organic molecules with double-hybrid density functionalsLars Goerigk
Theoretische Organische Chemie, , Corrensstrasse 40, D 48149, , Germany
Phys Chem Chem Phys 11:4611-20. 2009..g. b3-lyp)... 
Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2Stefan 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...- n-Alkane isodesmic reaction energy errors in density functional theory are due to electron correlation effectsStefan 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... - Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic moleculesStefan 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... - Effect of the damping function in dispersion corrected density functional theoryStefan 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... - Configurationally labile enantioenriched lithiated 3-arylprop-2-enyl carbamates: joint experimental and quantum chemical investigations on the equilibrium of epimersThérèse 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... - Frustrated Lewis pair addition to conjugated diynes: formation of zwitterionic 1,2,3-butatriene derivativesPhilipp 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... - Stereoselective alcohol silylation by dehydrogenative Si-O coupling: scope, limitations, and mechanism of the cu-h-catalyzed non-enzymatic kinetic resolution with silicon-stereogenic silanesSebastian Rendler
Organisch Chemisches Institut, Westfalische Wilhelms Universitat Munster, Corrensstrasse 40, 48149 Munster, Germany
Chemistry 14:11512-28. 2008.... - Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicabilityTobias 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... - New insights into frustrated Lewis pairs: structural investigations of intramolecular phosphane-borane adducts by using modern solid-state NMR techniques and DFT calculationsThomas 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... - Cooperativity in noncovalent interactions of biologically relevant moleculesJens Antony
Universitat Munster, Organisch Chemisches Institut, Corrensstrasse 40, D 48149 Munster, Germany
Phys Chem Chem Phys 11:8440-7. 2009.... - A DFT-D study of structural and energetic properties of TiO2 modificationsJonas 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... - Splitting of dihydrogen by five-membered zirconacycloallenoids: a novel pathway to conjugated diene zirconocene complexesGeorg 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... - Calculation of electronic circular dichroism spectra with time-dependent double-hybrid density functional theoryLars 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... - Conformational preferences and basicities of monofluorinated cyclopropyl amines in comparison to cyclopropylamine and 2-fluoroethylamineIsabella 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)]... - Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effectsTobias Schwabe
Theoretische Organische Chemie, , Corrensstrasse 40, D-48149, , 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... - Structural Features of [(CpPPh2AuCl)2ZrCl2]: exploring the limits of aurophilic interactionsMakoto 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... - 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-additionChao 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)... - A unique transition metal-stabilized silicon cationKristine 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... - Reaction of aminodihydropentalenes with HB(C6F5)2: the crucial role of dihydrogen eliminationBao 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... - Reactions of an intramolecular frustrated Lewis pair with unsaturated substrates: evidence for a concerted olefin addition reactionCornelia 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... - Toward the exact solution of the electronic Schrödinger equation for noncovalent molecular interactions: worldwide distributed quantum monte carlo calculationsMartin 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... - Why the standard B3LYP/6-31G* model chemistry should not be used in DFT calculations of molecular thermochemistry: understanding and correcting the problemHolger 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... - Investigating inclusion complexes using quantum chemical methodsMark 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)... - Protein-ligand interaction energies with dispersion corrected density functional theory and high-level wave function based methodsJens Antony
Organisch Chemisches Institut, Universitat Munster, Munster, Germany
J Phys Chem A 115:11210-20. 2011.... - Comparison of the performance of dispersion-corrected density functional theory for weak hydrogen bondsWaldemar 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... - Radical-transfer hydroamination of olefins with N-aminated dihydropyridinesChih 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... - One product, two pathways: initially divergent radical reactions reconverge to form a single product in high yieldAchim 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... - 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... - System-dependent dispersion coefficients for the DFT-D3 treatment of adsorption processes on ionic surfacesStephan 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... - Structural characterization of phosphorus-based networks and clusters: 31P MAS NMR spectroscopy and magnetic shielding calculations on Hittorf's phosphorusThomas 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... - The crucial role of dispersion in the cohesion of nonbridged binuclear os --> cr and os --> w adductsStefan 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... - A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactionsLars 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... - N,N-addition of frustrated Lewis pairs to nitric oxide: an easy entry to a unique family of aminoxyl radicalsMuhammad 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... - Theoretical analysis of cooperative effects of small molecule activation by frustrated Lewis pairsChristian 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... - Fully ab initio protein-ligand interaction energies with dispersion corrected density functional theoryJens 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)... - A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systemsHolger 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... - Mechanistic Studies on the Pd-catalyzed Direct CH Arylation of 2-Substituted Thiophene Derivatives with Arylpalladium Bipyridyl ComplexesMarc 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 CC bond formation occurs via a carbopalladation pathway and not via electrophilic palladation. These calculations give some indications regarding the regioselectivity of the thiophene arylation... - Van der Waals complexes of polar aromatic molecules: unexpected structures for dimers of azuleneManuel Piacenza
Theoretische Organische Chemie, , Corrensstrasse 40, , Germany
J Am Chem Soc 127:14841-8. 2005..General rules for predicting stable van der Waals complexes of polar pi systems are discussed... - Estimation of the kinetic acidity from substrate conformation--stereochemical course of the deprotonation of cyclohexenyl carbamatesJochen Becker
Organisch-Chemisches Institut, , Corrensstrasse 40, , Germany
Angew Chem Int Ed Engl 46:1645-9. 2007 - Homolytic substitution at phosphorus for the synthesis of alkyl and aryl phosphanesSantiago E Vaillard
Organisch-Chemisches Institut, , Corrensstrasse 40, , Germany
Angew Chem Int Ed Engl 46:6533-6. 2007 - NHC Catalyzed Oxidations of Aldehydes to Esters: Chemoselective Acylation of Alcohols in Presence of AminesSuman 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... - Benchmarking density functional methods against the S66 and S66x8 datasets for non-covalent interactionsLars Goerigk
Theoretische Organische Chemie, Organisch Chemisches Institut der Universitat Munster, Corrensstr 40, D 48149 Munster, Germany
Chemphyschem 12:3421-33. 2011.... - Palladium and platinum complexes of a benzannulated N-heterocyclic plumbylene with an unusual bonding modeDennis 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... - Less symmetrical dicopper(II) complexes as catechol oxidase models--an adjacent thioether group increases catecholase activityMichael Merkel
, Wilhelm-Klemm-Strasse 8, , 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... - Epoxidation of C-branched glycals: unexpected stereochemical results and their theoretical rationaleChristiane Ernst
, Corrensstr. 40, D-48149, , 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... - Van der Waals interactions in aromatic systems: structure and energetics of dimers and trimers of pyridineManuel Piacenza
Theoretische Organische Chemie, , Corrensstrasse 40, , 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... - Orthoesters versus 2-O-acyl glycosides as glycosyl donors: theorectical and experimental studiesBert Fraser-Reid
Natural Products and Glycotechnology Research Institute Inc NPG, 4118 Swarthmore Road, Durham, NC 27707, USA
Chemistry 9:4687-92. 2003....