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In search of catalytically active species in the surfactant-mediated biphasic alkene epoxidation with Mimoun-type complexes
Authors: Deubel, DV Sundermeyer, J Frenking, G
Citation: Dv. Deubel et al., In search of catalytically active species in the surfactant-mediated biphasic alkene epoxidation with Mimoun-type complexes, ORG LETT, 3(3), 2001, pp. 329-332
Theory predicts that the weaker pi-accepting ligand diaminoborylene occupies the equatorial position in (OC)(4)Fe-B(NH2): theoretical study of (OC)(4)Fe-B(NH2) and (OC)(4)Fe-BH
Authors: Chen, Y Frenking, G
Citation: Y. Chen et G. Frenking, Theory predicts that the weaker pi-accepting ligand diaminoborylene occupies the equatorial position in (OC)(4)Fe-B(NH2): theoretical study of (OC)(4)Fe-B(NH2) and (OC)(4)Fe-BH, J CHEM S DA, (4), 2001, pp. 434-440
Olefin epoxidation with transition metal eta(2)-peroxo complexes: The control of reactivity
Authors: Deubel, DV Sundermeyer, J Frenking, G
Citation: Dv. Deubel et al., Olefin epoxidation with transition metal eta(2)-peroxo complexes: The control of reactivity, EUR J INORG, (7), 2001, pp. 1819-1827
On the relevance of mono- and dinuclear iron carbonyl complexes to the fixation and stepwise hydrogenation of N-2
Authors: Chen, Y Hartmann, M Frenking, G
Citation: Y. Chen et al., On the relevance of mono- and dinuclear iron carbonyl complexes to the fixation and stepwise hydrogenation of N-2, EUR J INORG, (6), 2001, pp. 1441-1448
Nonorthogonal dilithium-1,3-biborataallenes containing planar-tetracoordinate carbon atoms
Authors: Sahin, Y Hartmann, M Geiseler, G Schweikart, D Balzereit, C Frenking, G Massa, W Berndt, A
Citation: Y. Sahin et al., Nonorthogonal dilithium-1,3-biborataallenes containing planar-tetracoordinate carbon atoms, ANGEW CHEM, 40(14), 2001, pp. 2662-2665
Turning a transition state into a minimum - The nature of the bonding in diplumbylene compounds RPbPbR (R = H, Ar)
Authors: Chen, Y Hartmann, M Diedenhofen, M Frenking, G
Citation: Y. Chen et al., Turning a transition state into a minimum - The nature of the bonding in diplumbylene compounds RPbPbR (R = H, Ar), ANGEW CHEM, 40(11), 2001, pp. 2052-2055
Iron bispentazole Fe(eta(5)-N-5)(2), a theoretically predicted high-energycompound: Structure, bonding analysis, metal-ligand bond strength and a comparison with the isoelectronic ferrocene
Authors: Lein, M Frunzke, J Timoshkin, A Frenking, G
Citation: M. Lein et al., Iron bispentazole Fe(eta(5)-N-5)(2), a theoretically predicted high-energycompound: Structure, bonding analysis, metal-ligand bond strength and a comparison with the isoelectronic ferrocene, CHEM-EUR J, 7(19), 2001, pp. 4155-4163
pi-donation and stabilizing effects of pnicogens in carbenium and silicenium ions: A theoretical study of [C(XH2)(3)](+) and [Si(XH2)(3)](+) (X = N, P, As, Sb, Bi)
Authors: Rissler, J Hartmann, M Marchand, CM Grutzmacher, H Frenking, G
Citation: J. Rissler et al., pi-donation and stabilizing effects of pnicogens in carbenium and silicenium ions: A theoretical study of [C(XH2)(3)](+) and [Si(XH2)(3)](+) (X = N, P, As, Sb, Bi), CHEM-EUR J, 7(13), 2001, pp. 2834-2841
Theoretical study of hydrogen adsorption and diffusion on TiN(100) surface
Authors: Siodmiak, M Govind, N Andzelm, J Tanpipat, N Frenking, G Korkin, A
Citation: M. Siodmiak et al., Theoretical study of hydrogen adsorption and diffusion on TiN(100) surface, PHYS ST S-B, 226(1), 2001, pp. 29-36
Stability and bonding situation of electron-deficient transition-metal complexes. Theoretical study of the CO-labilizing effect of ligands L in [W(CO)(5)L] (L = C2H2, NCH, N-2, C2H4, OH2, SH2, NH3, F-, Cl-, OH-, SH-) and [W(CO)(4)L](2-) (L2- = O2C2H22-, S2C2H22-) and the structure of the 16-valence-electron complexes [W(CO)(4)L] and [W(CO)(3)L](2-)
Authors: Kovacs, A Frenking, G
Citation: A. Kovacs et G. Frenking, Stability and bonding situation of electron-deficient transition-metal complexes. Theoretical study of the CO-labilizing effect of ligands L in [W(CO)(5)L] (L = C2H2, NCH, N-2, C2H4, OH2, SH2, NH3, F-, Cl-, OH-, SH-) and [W(CO)(4)L](2-) (L2- = O2C2H22-, S2C2H22-) and the structure of the 16-valence-electron complexes [W(CO)(4)L] and [W(CO)(3)L](2-), ORGANOMETAL, 20(12), 2001, pp. 2510-2524
Thermodynamics and kinetics of initial gas phase reactions in chemical vapor deposition of titanium nitride. Theoretical study of TiCl4 ammonolysis
Authors: Umanskii, SY Novoselov, KP Minushev, AK Siodmiak, M Frenking, G Korkin, AA
Citation: Sy. Umanskii et al., Thermodynamics and kinetics of initial gas phase reactions in chemical vapor deposition of titanium nitride. Theoretical study of TiCl4 ammonolysis, J COMPUT CH, 22(13), 2001, pp. 1366-1376
Special issue: In honor of Paul von R. Schleyer - Editors' Preface
Authors: Frenking, G Allinger, NL
Citation: G. Frenking et Nl. Allinger, Special issue: In honor of Paul von R. Schleyer - Editors' Preface, J COMPUT CH, 22(13), 2001, pp. VII-VIII
Stepwise hydrogenation of N-2 - a large-scale investigation of the performance and basis set convergence of DFT and conventional ab initio methods
Authors: Sekusak, S Frenking, G
Citation: S. Sekusak et G. Frenking, Stepwise hydrogenation of N-2 - a large-scale investigation of the performance and basis set convergence of DFT and conventional ab initio methods, J MOL ST-TH, 541, 2001, pp. 17-29
Nonclassical metal carbonyls
Authors: Lupinetti, AJ Strauss, SH Frenking, G
Citation: Aj. Lupinetti et al., Nonclassical metal carbonyls, PROG INORG, 49, 2001, pp. 1-112
Theoretical studies of organometallic compounds. 44 Ligand site preferencein iron tetracarbonyl complexes Fe(CO)(4)L (L = CO, CS, N-2, NO+, CN-, NC-, eta(2)-C2H4, eta(2)-C2H2, CCH2, CH2, CF2, NH3, NF3, PH3, PF3, eta(2)-H-2)
Authors: Chen, Y Hartmann, M Frenking, G
Citation: Y. Chen et al., Theoretical studies of organometallic compounds. 44 Ligand site preferencein iron tetracarbonyl complexes Fe(CO)(4)L (L = CO, CS, N-2, NO+, CN-, NC-, eta(2)-C2H4, eta(2)-C2H2, CCH2, CH2, CF2, NH3, NF3, PH3, PF3, eta(2)-H-2), Z ANORG A C, 627(5), 2001, pp. 985-998
Understanding the nature of the bonding in transition metal complexes: from Dewar's molecular orbital model to an energy partitioning analysis of themetal-ligand bond
Authors: Frenking, G
Citation: G. Frenking, Understanding the nature of the bonding in transition metal complexes: from Dewar's molecular orbital model to an energy partitioning analysis of themetal-ligand bond, J ORGMET CH, 635(1-2), 2001, pp. 9-23
Two possible reaction pathways for the formation of a ruthenium carbene complex by addition of acetylene to [RuH2Cl2(PH3)(2)]: a quantum chemical study
Authors: Dolker, N Frenking, G
Citation: N. Dolker et G. Frenking, Two possible reaction pathways for the formation of a ruthenium carbene complex by addition of acetylene to [RuH2Cl2(PH3)(2)]: a quantum chemical study, J ORGMET CH, 617(1), 2001, pp. 225-232
Reaction of Ni2Cp2(mu-CO)(2) with the alkylgallium(I) and alkylindium(I) compounds E-4[C(SiMe3)(3)](4) (E = Ga, In). Insertion of E-R groups into theNi-Ni bond versus replacement of CO by the isolobal E-R ligands
Authors: Uhl, W Melle, S Frenking, G Hartmann, M
Citation: W. Uhl et al., Reaction of Ni2Cp2(mu-CO)(2) with the alkylgallium(I) and alkylindium(I) compounds E-4[C(SiMe3)(3)](4) (E = Ga, In). Insertion of E-R groups into theNi-Ni bond versus replacement of CO by the isolobal E-R ligands, INORG CHEM, 40(4), 2001, pp. 750-755
Energy analysis of metal-ligand bonding in transition metal complexes withterminal group-13 diyl ligands (CO)(4)Fe-ER, Fe(EMe)(5) andNi(EMe)(4) (E =B-Tl; R = Cp, N(SiH3)(2), Ph, Me) reveals significant pi bonding in homoleptical molecules
Authors: Uddin, J Frenking, G
Citation: J. Uddin et G. Frenking, Energy analysis of metal-ligand bonding in transition metal complexes withterminal group-13 diyl ligands (CO)(4)Fe-ER, Fe(EMe)(5) andNi(EMe)(4) (E =B-Tl; R = Cp, N(SiH3)(2), Ph, Me) reveals significant pi bonding in homoleptical molecules, J AM CHEM S, 123(8), 2001, pp. 1683-1693
[2+2] versus [3+2] addition of metal oxides across C=C double bonds: Toward an understanding of the surprising chemo- and periselectivity of transition-metal-oxide additions to ketene
Authors: Deubel, DV Schlecht, S Frenking, G
Citation: Dv. Deubel et al., [2+2] versus [3+2] addition of metal oxides across C=C double bonds: Toward an understanding of the surprising chemo- and periselectivity of transition-metal-oxide additions to ketene, J AM CHEM S, 123(41), 2001, pp. 10085-10094
Theoretical prediction of bond dissociation energies for transition metal compounds and main group complexes with standard quantum-chemical methods
Authors: Frohlich, N Frenking, G
Citation: N. Frohlich et G. Frenking, Theoretical prediction of bond dissociation energies for transition metal compounds and main group complexes with standard quantum-chemical methods, UNDERS CH R, 22, 2001, pp. 199-233
The accuracy of quantum chemical methods for the calculation of transitionmetal compounds
Authors: Diedenhofen, M Wagener, T Frenking, G
Citation: M. Diedenhofen et al., The accuracy of quantum chemical methods for the calculation of transitionmetal compounds, COMPUTATIONAL ORGANOMETALLIC CHEMISTRY, 2001, pp. 69-121
Perspective on "Wechselwirkung neutraler atome und homoopolare bindung nach der quantenmechanik" - Heitler W, London F (1927) Z Phys 44 : 455-472
Authors: Frenking, G
Citation: G. Frenking, Perspective on "Wechselwirkung neutraler atome und homoopolare bindung nach der quantenmechanik" - Heitler W, London F (1927) Z Phys 44 : 455-472, THEOR CH AC, 103(3-4), 2000, pp. 177-179
Perspective on "Quantentheoretische beitrage zum benzolproblem. I. Die elektronenkonfiguration des benzols und verwandter beziehungen" - Huckel E (1931) Z Phys 70 : 204-286
Authors: Frenking, G
Citation: G. Frenking, Perspective on "Quantentheoretische beitrage zum benzolproblem. I. Die elektronenkonfiguration des benzols und verwandter beziehungen" - Huckel E (1931) Z Phys 70 : 204-286, THEOR CH AC, 103(3-4), 2000, pp. 187-189
On the mechanism of chemical vapor deposition of Ta2O5 from TaCl5 and H2O.An ab initio study of gas phase reactions
Authors: Siodmiak, M Frenking, G Korkin, A
Citation: M. Siodmiak et al., On the mechanism of chemical vapor deposition of Ta2O5 from TaCl5 and H2O.An ab initio study of gas phase reactions, MAT SC S PR, 3(1-2), 2000, pp. 65-70
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