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Scientific Publications 2000 — 2004


  1. (Review) “Theoretical Studies of Some Transition-Metal-Mediated Reactions of Industrial and Synthetic Importance.” M. Torrent, M. Solà, and G. Frenking, Chem. Rev. 100, 439 (2000) online (DOI)

  2. (Review) “The Nature of the Bonding in Transition-Metal Compounds.” G. Frenking and N. Fröhlich, Chem. Rev. 100, 717 (2000) online (DOI)

  3. “A Theoretical Study of the Reductive Elimination of CH3EH3 from cis-[Pt(CH3)(EH3)(PH3)2] ( E = Si, Ge) in the Presence of Acetylene.” (Theoretical Studies of Organometallic Compounds XXXIX) A. Beste and G. Frenking, Z. Anorg. Allg. Chemie 626, 381 (2000) online ( DOI)

  4. “Structure and Bonding of M(CO)5(H2O), M(CO)5(NH3), and M(CO)5(PH3) (M = Cr, Mo, W).” (Theoretical Studies of Organometallic Compounds XXXVII). G. Frenking, S. Dapprich, T. Meisterknecht, and J. Uddin, Proceedings of the NATO Advanced Study Institute ‘Metal-Ligand Interactions in Chemistry, Physics, and Biology’, Cetraro (Italy), September 1 - 12, 1998, N. Russo (Ed.), Kluwer Academic Publishers, Amsterdam, p. 73 (2000) ISBN-13: 978-0-7923-6125-1 / ISBN-13: 978-0-7923-6126-8 offline

  5. “Perspective on ‘Wechselwirkung neutraler Atome und homöopolare Bindung nach der Quantenmechanik’ by W. Heitler and F. London (Z. Physik 44, 455-472 (1927)).” G. Frenking, Theor. Chem. Acc. 103, 177 (2000) online (DOI)

  6. “Perspective on ‘Quantentheoretische Beiträge zum Benzolproblem. I. Die Elektronenkonfiguration des Benzols und verwandter Beziehungen’ by E. Hückel (Z. Physik 70, 204-286 (1931)).” G. Frenking, Theor. Chem. Acc. 103, 187 (2000) online (DOI)

  7. “Nature of the Chemical Bond between a Transition Metal and a Group-13 Element: Structure and Bonding of Transition Metal Complexes with Terminal Group-13 Diyl Ligands ER (E = B to Tl; R = Cp, N(SiH3)2, Ph, Me).” (Theoretical Studies of Inorganic Compounds. VIII) J. Uddin, C. Boehme and G. Frenking, Organometallics 19, 571 (2000) online (DOI)

  8. “Initial Reactions in Chemical Vapor Deposition of Ta2O5 from TaCl5 and H2O. An Ab Initio Study.” M. Siodmiak, G. Frenking and A. Korkin. J. Phys. Chem. A 104, 1186 (2000) online (DOI)

  9. (Review) “Chemical bonding in mononuclear transition metal complexes with Group 13 diyl ligands ER (E = B–Tl).” Theoretical Studies of Inorganic Compounds. X.) C. Boehme, J. Uddin and G. Frenking, Coord. Chem. Rev. 197, 249 (2000) online (DOI)

  10. Beiträge zu: ab-initio calculations; agostic interactions; angular overlap model (AOM); basis set; Car-Parinello (CP) method; computational chemistry; correlation energy; density functional theory (DFT); Dewar-Chatt-Duncanson (DCD) model; embedding methods; force-field model (FFM); frontier molecular orbitals (FMOs); Hartree-Fock (HF) method; molecular dynamics (MD); molecular modelling; molecular orbital (MO) theory; Monte Carlo (MC) method; overlap; pseudopotential; Schrödinger equation; semiempirical methods, in “Catalysis from A to Z” B. Cornils, W.A. Herrmann, R. Schlögl, C.-H. Wang (Eds), Wiley-VCH, Weinheim (2000) ISBN-10: 352729855X / ISBN-13: 978-3527298556

  11. “Charge decomposition analysis of the chemisorption bond.” M.G. Hernández, A. Beste, G. Frenking and F. Illas, Chem. Phys. Lett. 320, 222 (2000) online (DOI)

  12. “Darstellung, Kristallstruktur und quantenchemische Berechnung von [C(NMe2)3]2[(CO)4FeInCl 3].” M. Esser, B. Neumüller, W. Petz, J. Uddin und G. Frenking, Z. Anorg. Allg. Chemie 626, 915 (2000) online ( DOI)

  13. “Theoretical ab initio Study of TiCl4 Ammonolysis: Gas Phase Reactions of TiN Chemical Vapor Deposition.” M. Siodmiak, G. Frenking, and A. Korkin, J. Mol. Model. 6, 413 (2000) online (DOI)

  14. “Theoretical Studies of Molybdenum Peroxo Complexes [MoOn(O2)3-n(OPH3)] as Catalysts for Olefin Epoxidation.” Theoretical Studies of Organometallic Compounds XXXVIII). D. V. Deubel, J. Sundermeyer, and G. Frenking, Inorg. Chem. 39, 2314 (2000) online (DOI)

  15. “On the mechanism of chemical vapor decomposition of Ta2O5 from TaCl5 and H2O. An ab initio study of gas phase reactions.” M. Siodmiak, G. Frenking and A. Korkin. Mat. Sci. Semicond. Proc. 3, 65 (2000) online (DOI)

  16. “The Nature of the Transition Metal-Carbonyl Bond and the Question about the Valence Orbitals of Transition Metals. A Bond-Energy Decomposition Analysis of TM(CO)6q (TMq = Hf2-, Ta-, W, Re+, Os2+, Ir3+).” (Theoretical Studies of Organometallic Compounds. 42) A. Diefenbach, F. M. Bickelhaupt and G. Frenking. J. Am. Chem. Soc. 122, 6449 (2000) online (DOI)

  17. “Phosphane lone-pair energies as a measure of ligand donor strengths and relation to activation energies.” H. M. Senn, D.V. Deubel, P.E. Blöchl, A. Togni and G. Frenking, J. Mol. Struct. (Theochem) 506, 233 (2000) online (DOI)

  18. “Is It Possible to Synthesize a Low-Valent Transition Metal Complex with a Neutral Carbon Atom as Terminal Ligand? A Theoretical Study of (CO)4FeC.” (Theoretical Studies of Organometallic Compounds. 40) Y. Chen, W. Petz and G. Frenking, Organometallics 19, 2698 (2000) online (DOI)

  19. “Another noble gas conquered.” G. Frenking, Nature, 406, 836 (2000) online (DOI)

  20. “Structure and Bonding of Transition Metal-Boryl Compounds. Theoretical Study of [(PH3)2(CO)ClOs-BR2] and [(PH3)2(CO)2ClOs-BR2] (BR2 = BH2, BF2, B(OH)2, B(OHC=CHO), Bcat).” (Theoretical Studies of Inorganic Compounds. XI.) K. T. Giju, F. M. Bickelhaupt and G. Frenking, Inorg. Chem. 39, 4776 (2000) online (DOI)

  21. “Mechanism of the Olefin Epoxidation Catalyzed by Molybdenum Diperoxo Complexes: Quantum-Chemical Calculations Give an Answer to a Long-Standing Question.” Theoretical Studies of Organometallic Compounds. 41) D. V. Deubel, J. Sundermeyer and G. Frenking, J. Am. Chem. Soc. 122, 10101 (2000) online (DOI)

  22. “[(dcpe)Pt(ECp*)2] (E = Al, Ga) – Synthesis, Structure, and Bonding Situation of the First Aluminium(I) and Gallium(I) Complexes of Phosphine-Substituted Transition Metal Centers.” R.A. Fischer, D. Weiss, T. Steinke, M. Winter, G. Frenking, N. Fröhlich and J. Uddin, Organometallics 19, 4583 (2000) online (DOI)

  23. “Relative energies of the C2H2S2 isomers 1,2-dithiete and dithioglyoxal: Peculiar basis set dependencies of density functional theory and ab initio methods.” A. Timoshkin and G. Frenking, J. Chem. Phys. 113, 8430 (2000) online (DOI)

  24. “On the electronic character of oxygen-transfer reactions.” D.V. Deubel, G. Frenking, H. M. Senn and J. Sundermeyer, J. Chem. Soc., Chem. Comm. 2469 (2000) online (DOI)

  25. “[Pt2(GaCp*)2(μ2-GaCp*)3]: structure and bonding situation of the first homoleptic platinum complex with terminal and bridging Cp*Ga ligands.” D. Weiß, M. Winter, R.A. Fischer, Y. Chen, K. Wichmann and G. Frenking, J. Chem. Soc., Chem. Commun. 2495 (2000) online (DOI)

  26. “Tetracyclo[3.1.0.0(1.3).0(3.5)]hexane: a new C6H6 isomer with an unusual bonding situation.” M. Diedenhofen, V. Jonas and G. Frenking, J. Mol. Struct. 556, 23 (2000) online (DOI)

  27. “Análisis químico-cuántico de mecanismo de substitución nucleofílica catalizado por Paladio. Estudio de energías de interaccíon diatómicas.” A. Sierraalta and G. Frenking, Ciencia 8, 59 (2000) online ( PDF)

  28. “Theory predicts that the weaker π-accepting ligand diaminoborylene occupies the equatorial position in (OC)4Fe-B(NH2): theoretical study of (OC)4Fe-B(NH2) and (OC)4Fe-BH.” (Theoretical studies of inorganic compounds. Part XIII.) Y. Chen and G. Frenking, J. Chem. Soc., Dalton Trans. 434 (2001) online (DOI)

  29. “Two possible reaction pathways for the formation of a ruthenium carbene complex by addition of acetylene to [RuH2Cl2(PH3)2]: A quantum chemical study.” (Theoretical Studies of Organometallic Compounds. 43) N. Dölker, G. Frenking, J. Organomet. Chem. 617-618, 225 (2001) online (DOI)

  30. “Reaction of Ni2Cp2(μ-CO)2 with the Alkylgallium(I) and Alkylindium(I) Compounds E4[C(SiMe3)3]4 (E = Ga, In). Insertion of E-R Groups into the Ni-Ni Bond versus Replacement of CO by the Isolobal E-R Ligands.” W. Uhl, S. Melle, G. Frenking, and M. Hartmann, Inorg. Chem. 40, 750 (2001) online (DOI)

  31. “In Search of Catalytically Active Species in the Surfactant-Mediated Biphasic Alkene Epoxidation with Mimoun-Type Complexes.” D.V. Deubel, J. Sundermeyer, and G. Frenking, Org. Lett. 3, 329 (2001) online (DOI)

  32. “Energy Analysis of Metal-Ligand Bonding in Transition Metal Complexes with Terminal Group-13 Diyl Ligands (CO)4Fe-ER, Fe(EMe)5 and Ni(EMe)4 (E = B - Tl; R = Cp, N(SiH3)2, Ph, Me) Reveals Significant π-Bonding in Homoleptical Molecules.” (Theoretical Studies of Inorganic Compounds. XII.) J. Uddin and G. Frenking, J. Am. Chem. Soc. 123, 1683 (2001) online (DOI)

  33. (Review) “Nonclassical Metal Carbonyls.” A. J. Lupinetti, S. H. Strauss, G. Frenking, Prog. Inorg. Chem. Vol. 49, p. 1, K. D. Karlin (Ed), Wiley, New York (2001) online (DOI)

  34. (Review) “The Accuracy of Quantum Chemical Methods for the Calculation of Transition Metal Compounds.” M. Diedenhofen, T. Wagener, and G. Frenking, in ‘Computational Organometallic Chemistry’, p. 69, T. Cundari (Ed), Marcel Dekker, New York, (2001) ISBN-10: 9780824704780 offline

  35. “Stepwise hydrogenation of N2 – a large scale investigation of the performance and basis set convergence of DFT and conventional ab initio methods.” S. Sekušak, G. Frenking, J. Mol. Struct. THEOCHEM 541, 17 (2001) online (DOI)

  36. “On the Relevance of Mono- and Dinuclear Iron Carbonyl Complexes to the Fixation and Stepwise Hydrogenation of N2.” (Theoretical Studies of Inorganic Compounds. XIV) Y. Chen, M. Hartmann, and G. Frenking, Eur. J. Inorg. Chem. 1441 (2001) online ( DOI)

  37. “Ligand Site Preference in Iron Tetracarbonyl Complexes Fe(CO)4L (L = CO, CS, N2, NO+, CN-, NC-, η2-C2H4, η2-C2H2, CCH2, CH2, CF2, NH3, NF3, PH3, PF3, η2-H2).” (Theoretical Studies of Organometallic Compounds. 44) Y. Chen, M. Hartmann, and G. Frenking, Z. anorg. allg. Chem. 627, 985 (2001) online ( DOI)

  38. “Stability and Bonding Situation of Electron-Deficient Transition-Metal Complexes. Theoretical Study of the CO-Labilizing Effect of Ligands L in [W(CO)5L] (L = C2H2, NCH, N2, C2H4, OH2, SH2, NH3, F-, Cl-, OH-, SH-) and [W(CO)4L]2- (L2- = O2C2H22-, S2C2H22-) and the Structure of the 16-Valence-Electron Complexes [W(CO)4L] and [W(CO)3L]2-.” (Theoretical Studies of Organometallic Compounds. 46) A. Kovács and G. Frenking, Organometallics 20, 2510 (2001) online (DOI)

  39. “Turning a Transition State into a Minimum – The Nature of the Bonding in Diplumbylene Compounds RPbPbR (R = H, Ar).” (Theoretical Studies of Inorganic Compounds. XV.) Y. Chen, M. Hartmann, M. Diedenhofen, and G. Frenking, Angew. Chem. 113, 2107 (2001) online ( DOI); Angew. Chem. Int. Ed. Engl. 40, 2052 (2001) online ( DOI)

  40. “Olefin Epoxidation with Transition Metal η2-Peroxo Complexes: The Control of Reactivity.” D. V. Deubel, J. Sundermeyer, and G. Frenking, Eur. J. Inorg. Chem. 1819 (2001) online ( DOI)

  41. “π-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).” J. Rissler, M. Hartmann, C. M. Marchand, H. Grützmacher, and G. Frenking, Chem. Eur. J. 7, 2834 (2001) online ( DOI)

  42. “Nichtorthogonale Dilithium-1,3-diborataallene mit planar-tetrakoordinierten Kohlenstoffatomen.” Y. Sahin, M. Hartmann, G. Geiseler, D. Schweikart, C. Balzereit, G. Frenking, W. Massa und A. Berndt, Angew. Chem. 113, 2725 (2001) online ( DOI); Angew. Chem. Int. Ed. 40, 2662 (2001) online ( DOI)

  43. “Theoretical Study of Hydrogen Adsorption and Diffusion on TiN(100) Surface.” M. Siodmiak, N. Govind, J. Andzelm, N. Tanpipat, G. Frenking, and A. Korkin, Phis. Stat. Sol. (b) 226, 29 (2001) online ( DOI)

  44. “Thermodynamics and Kinetics of Initial Gas Phase Reactions in Chemical Vapor Deposition of Titanium Nitride. Theoretical Study of TiCl4 Ammonolysis.” S. Ya. Umanskii, K. P. Novoselov, A. Kh. Minushev, M. Siodmiak, G. Frenking and A. A. Korkin, J. Comput. Chem. 22, 1366 (2001) online (DOI)

  45. “Iron Bispentazole Fe(η5-N5)2, a Theoretically Predicted High-Energy Compound: Structure, Bonding Analysis, Metal-Ligand Bond Strength and a Comparison with Isoelectronic Ferrocene.” (Theoretical Studies of Inorganic Compounds. XVI.) M. Lein, J. Frunzke, A. Timoshkin, and G. Frenking, Chem. Eur. J. 7, 4155 (2001) online ( DOI)

  46. “Understanding the nature of the bonding in transition metal complexes: from Dewar’s molecular orbital model to an energy partitioning analysis of the metal-ligand bond.” G. Frenking, J. Organomet. Chem. 635, 9 (2001) online (DOI)

  47. “[2+2] versus [3+2] Addition of Metal Oxides to C=C Double Bonds: Toward an Understanding of the Surprising Chemo- and Periselectivity of Transition-Metal Oxide Additions to Ketene.” (Theoretical Studies of Organometallic Compounds. 45) D.V. Deubel, S. Schlecht and G. Frenking, J. Am. Chem. Soc. 123, 10085 (2001) online (DOI)

  48. (Review) “Theoretical Prediction of Bond Dissociation Energies for Transition Metal Compounds and Main Group Complexes with Standard Quantum-Chemical Methods.” N. Fröhlich and G. Frenking, in ‘Theoretical Thermochemistry’, p. 199, J. Cioslowsky (Ed), Kluwer Academic Publishers, New York (2001) ISBN-10: 978-0-7923-7077-2 / ISBN-13: 978-1-4020-0424-7 online (DOI)

  49. (Review) “The Dewar-Chatt-Duncanson Bonding Model of Transition Metal-Olefin Complexes Examined by Modern Quantum Chemical Methods.” G. Frenking in ‘Modern Coordination Chemistry: The Legacy of Joseph Chatt’, p. 111, G.J. Leigh and N. Winterton (Eds), The Royal Society, London (2002) online (DOI)

  50. “Synthesis, structure and bonding situation of [(dcpe)Pt(InCp*)2] and {(dcpe)Pt[GaC(SiMe3)3]2} - two novel examples of platinum complexes of low valent Group 13 metal species.” D. Weiß, M. Winter, K. Merz, A. Knüfer, R.A. Fischer, N. Fröhlich, G. Frenking, Polyhedron 21, 535 (2002) online (DOI)

  51. “Die Gretchenfrage: gebunden oder ungebunden?” J. Frunzke, M. Lein und G. Frenking, Chem. Unserer Zeit 36, 128 (2002) online ( DOI)

  52. “Why are the Homoleptic Diyl Complexes M(InR)4 with M = Ni and Pt Stable Compounds while only Ni(CO)4 but not Pt(CO)4 can become Isolated? A Theoretical Study of M(EMe)4 and M(CO)4 (M = Ni, Pd, Pt; E = B, Al, Ga, In, Tl).” (Theoretical Studies of Inorganic Compounds. XVII.) M. Doerr and G. Frenking, Z. Anorg. Allg. Chem. 628, 843 (2002) online ( DOI)

  53. “Low-Valent Group-13 Chemistry. Theoretical Investigation of the Structures and Relative Stabilities of Donor-Acceptor Complexes R3E-E'R' and Their Isomers R2E-E'RR' (E, E' = B - Tl; R, R' = H, Cl, CH3).” (Theoretical Studies of Inorganic Compounds. XVIII.) A. Y. Timoshkin and G. Frenking, J. Am. Chem. Soc. 124, 7240 (2002) online (DOI)

  54. “Quantum Chemical Investigations of the Phosphane Complexes X3B-PY3 and X3Al-PY3 (X = H, F, Cl; Y = F, Cl, Me, CN).” (Theoretical Studies of Inorganic Compounds. XIX) C. Loschen, K. Voigt, J. Frunzke, A. Diefenbach, M. Diedenhofen and G. Frenking, Z. Anorg. Allg. Chem. 628, 1294 (2002) online ( DOI)

  55. “Nature of the Metal-Ligand Bond in M(CO)5PX3 Complexes (M = Cr, Mo, W; X = H, Me, F, Cl): Synthesis, Molecular Structure, and Quantum Chemical Calculations.” G. Frenking, K. Wichmann, N. Fröhlich, J. Grobe, W. Golla, D. Le Van, B. Krebs and M. Läge, Organometallics, 21, 2921 (2002) online (DOI)

  56. “Electrophilic Addition of Ph3PAu+ to Anionic Alkoxy Fischer-Type Carbene Complexes: A Novel Approach to Metal Stabilized Bimetallic Vinyl Ether Complexes.” H. G. Raubenheimer, M. W. Esterhuysen, A. Timoshkin, Y. Chen, and G. Frenking, Organometallics, 21, 3173 (2002) online (DOI)

  57. “Structures, Metal-Ligand Bond Strength and Bonding Analysis of Ferrocene Derivatives with Group-15 Heteroligands Fe(η5-E5)2 and FeCp(η5-E5) (E = N, P, As, Sb). A Theoretical Study.” (Theoretical Studies of Inorganic Compounds. 20.) J. Frunzke, M. Lein and G. Frenking, Organometallics, 21, 3351 (2002) online (DOI)

  58. “Molecular Structure and Bond Characterization of the Fischer-Type Chromium-Carbene Complexes (CO)5=C(X)R (X = H, OH, OCH3, NH2, NHCH3 and R = H, CH3, CH=CH2, Ph, C≡CH).” M. Cases, G. Frenking, M. Duran, M. Solà, Organometallics, 21, 4182 (2002) online (DOI)

  59. “Structures, Bond Energies, Heats of Formation, and Quantitative Bonding Analysis of Main-Group Metallocenes [E(Cp)2] (E = Be - Ba, Zn, Si - Pb) and [E(Cp)] (E = Li - Cs, B - Tl).” (Theoretical Studies of Organometallic Compounds. 47.) V. M. Rayón and G. Frenking, Chem. Eur. J. 8, 4693 (2002) online ( DOI)

  60. “Novel Highly Nucleophilic Ylidic Ligands for the Preparation of Unusually Stable Metal Complexes.” N. Kuhn, M. Göhner, G. Frenking and Y. Chen, in ‘Unusual Structures and Properties in Organometallic Chemistry’, M. Gielen, R. Willem and B. Wrackmeyer (Eds), Wiley-VCH, New York, p. 337 (2002) ISBN-10: 0-471-49635-9 / ISBN-13: 978-0-471-49635-9 offline Google books abstract (DOI)

  61. (Review) “Theoretical Studies of organic germanium, tin and lead compounds.” I. Ganzer, M. Hartmann and G. Frenking, in Supplement: The Chemistry of Organo- Ge, Sn and Pb Compounds, Z. Rappoport and Y. Apeloig (Eds), Wiley, New York, p. 169 (2002) online (DOI)

  62. “Nature of the Transition Metal-(η2-H2) Bond in TM(CO)3X2(η2-H2) (TM = Cr, Mo, W; X = CO, PH3, PCl3, PMe3) Complexes.” (Theoretical Studies of Inorganic Compounds. XXII) D. S. Nemcsok, A. Kovács, V. M. Rayón, G. Frenking, Organometallics 21, 5803 (2002) online (DOI)

  63. “‘True’ Inorganic Heterocycles: Structures and Stability of Group 13-15 Analogues of Benzene and Their Dimers.” A. Y. Timoshkin and G. Frenking, Inorg. Chem. 42, 60 (2003) online (DOI)

  64. “Metal Germylyne Complexes [M≡Ge-R] and Metallogermylenes [M-Ge-R]: DFT Analysis of the Systems [(Cp)(CO)nM≡GeMe] (M = Cr, Mo, W, Fe2+, n = 2; M = Fe, n = 1) and [(Cp)(CO)nM-GeMe] (M = Cr, Mo, W, n = 3; M = Fe, n = 2).” K. K. Pandey, M. Lein, G. Frenking, J. Am. Chem. Soc. 125, 1660 (2003) online (DOI)

  65. “A Novel Class of Aromatic Compounds: Metal-Centered Planar Cations [Fe(Sb5)]+ and [Fe(Bi5)]+.” (Theoretical Studies of Inorganic Compounds. 23.) M. Lein, J. Frunzke, G. Frenking, Angew. Chem. 115, 1341 (2003) online (DOI); Angew. Chem. Int. Ed. Engl. 42, 1303 (2003) online (DOI)

  66. “Exploration of isomeric bis(phosphanyl)-substituted carbonium ions: identification and synthesis of the most stable isomer.” S. Loss, C. Widauer, H. Rüegger, U. Fleischer, C.M. Marchand, H. Grützmacher, G. Frenking, Dalton Trans. 85 (2003) online (DOI)

  67. “Structures and Bonding of the Sandwich Complexes [Ti(η5-E5)2]2- (E = CH, N, P, As, Sb): A Theoretical Study.” (Theoretical Studies of Inorganic Compounds. 25.) M. Lein, J. Frunzke and G. Frenking, Inorg. Chem. 42, 2504 (2003) online (DOI)

  68. (Review) “Towards a rigorously defined quantum chemical analysis of the chemical bond in donor-acceptor complexes.” (Theoretical Studies of Inorganic Compounds. 21.) G. Frenking, K. Wichmann, N. Fröhlich, C. Loschen, M. Lein, J. Frunzke, V.M. Rayón, Coord. Chem. Rev. 238-239, 55 (2003) online (DOI)

  69. “Ga2I2[C(SiMe3)3]2 – anorgano gallium(II) halide containing a Ga-Ga single bond.” W. Uhl, A. El-Hamdan, M. Prött, P. Spuhler, G. Frenking, Dalton Trans. 1360 (2003) online (DOI)

  70. “2-Iminoimidazoline - starke Stickstoffbasen als Koordinationspartner in der Anorganischen Chemie.” N. Kuhn, M. Göhner, M. Grathwohl, J. Wiethoff, G. Frenking, Yu Chen, Z. Anorg. Allg. Chem. 629, 793 (2003) online (DOI)

  71. “Quantum Chemical Investigations of Transition Metal Nitrido Complexes with a TM-N-E Linkage (E = Main Group Element).” (Theoretical Studies of Inorganic Compounds. 27). P. Spuhler, M. Lein, G. Frenking, Z. Anorg. Allg. Chem. 629, 803 (2003) online (DOI)

  72. “Energy Partitioning Analysis of the Bonding in L2TM-C2H2 and L2TM-C2H4 (TM = Ni, Pd, Pt; L2 = (PH3)2, (PMe3)2, H2PCH2PH2, H2P(CH2)2PH2).” (Theoretical Studies of Organometallic Compounds. 49.) C. Massera, G. Frenking, Organometallics 22, 2758 (2003) online (DOI)

  73. “Bis(benzene)chromium Is a δ-Bonded Molecule and Ferrocene Is a π-Bonded Molecule.” (Theoretical Studies of Organometallic Compounds. 48.) V. M. Rayón, G. Frenking, Organometallics 22, 3304 (2003) online (DOI)

  74. “Energy decomposition analysis of the chemical bond in main group and transition metal compounds.” (Theoretical Studies of Inorganic Compounds. 28). M. Lein, A. Szabó, A. Kovács, G. Frenking, Faraday Discuss. 124, 365 (2003) online (DOI)

  75. “Comparison of Side-On and End-On Coordination of E2 Ligands in Complexes [W(CO)5E2] (E = N, P, As, Sb, Bi, Si–, Ge–, Sn–, Pb–).” (Theoretical Studies of Inorganic Compounds. 29). C. Esterhuysen and G. Frenking, Chem. Eur. J. 9, 3518 (2003) online (DOI)

  76. “Molecular Structures, Bond Energies and Bonding Analysis of Group 11 Cyanides TM(CN) and Isocyanides TM(NC) (TM = Cu, Ag, Au).” (Theoretical Studies of Inorganic Compounds. 30). O. Dietz, V. M. Rayón and G. Frenking, Inorg. Chem. 42, 4977 (2003) online (DOI)

  77. (Review) “[3+2] versus [2+2] Addition of Metal Oxides Across C=C Bonds. Reconciliation of Experiment and Theory.” D. V. Deubel, G. Frenking, Acc. Chem. Res. 36, 645 (2003) online (DOI)

  78. “Donor-Acceptor Bond in Nontransition and Transition Element Complexes: Studies with Natural Bonding Orbital Approach.” O. Kh. Poleshchuk, E.L. Kalinina, Yu. A. Shanina and G. Frenking, Russ. J. Coord. Chem. 29, 53 (2003) online (DOI)

  79. “Why is BCl3 a Stonger Lewis Acid with Respect to Strong Bases than BF3?” (Theoretical Studies of Inorganic Compounds. 32). F. Bessac and G. Frenking, Inorg. Chem. 42, 7990 (2003) online (DOI)

  80. “Formation of oligomer species in the course of the TiCl4 ammonolysis and their role in Ti(IV)-Ti(III) reduction processes: A theoretical study.” A. Y. Timoshkin, M. Siodmiak, A. A. Korkin, G. Frenking, Comput. Mat. Sci. 27, 109 (2003) online (DOI)

  81. “Christian Klixbull Jørgensen and the Nature of the Chemical Bond in HArF.” (Theoretical Studies of Inorganic Compounds. 24.) M. Lein, J. Frunzke, G. Frenking, Structure and Bonding, T. Schönherr (Ed), 106, 181 (2004) online (DOI)

  82. “Gas Phase Reaction Between MCl4 and NH3: Monomers or Oligomers?” E. I. Davydova, A. Y. Timoshkin, T. N. Sevastianova, A. V. Suvorov, G. Frenking, Phosph. Sulf. and Silic. 179, 953 (2004) online (DOI)

  83. “Quantum Chemical Investigations and Bonding Analysis of Iron Complexes with Mixed Cyano and Carbonyl Ligands.” Theoretical Studies of Inorganic Compounds. 26.) C. Loschen, G. Frenking, Inorg. Chem. 43, 778 (2004) online (DOI)

  84. “The nature of the chemical bond revisited. An energy partitioning analysis of diatomic molecules E2 (E = N–Bi, F–I), CO and BF.” (Theoretical Studies of Inorganic Compounds. 31). C. Esterhuysen, G. Frenking, Theoret. Chem. Acc. 111, 381 (2004) online (DOI). Erratum: 113, 294 (2005) online (DOI)

  85. “Why Are Olefins Oxidized by RuO4 under Cleavage of the Carbon-Carbon Bond whereas Oxidation by OsO4 Yields cis-Diols?” (Theoretical Studies of Organometallic Compounds. 51.) J. Frunzke, C. Loschen, G. Frenking, J. Am. Chem. Soc. 126, 3642 (2004) online (DOI)

  86. “Chemical Structures from the Analysis of Domain-Averaged Fermi Holes. The Nature of Ga-Ga Bonding in PhGaGaPh2- and (PhGaGaPh)Na2.” R. Ponec, G. Yuzhakov, X. Gironés, G. Frenking, Organometallics 23, 1790 (2004) online (DOI)

  87. “Energy Partitioning Analysis of the Bonding in Ethylene and Acetylene Complexes of Group 6, 8 and 11 Metals: (CO)5TM-C2Hx and Cl4TM–C2Hx (TM=Cr, Mo, W), (CO)4TM-C2Hx (TM=Fe, Ru, Os) and TM+–C2Hx (TM=Cu, Ag, Au).” (Theoretical Studies of Organometallic Compounds. 50.) M. S. Nechaev, V. M. Rayón, G. Frenking, J. Phys. Chem. A 108, 3134 (2004) online (DOI)

  88. “Where Are the Hydrogen Atoms in [(η5-C5H5)(PH3)2W(H 2SiMe2)]+? A Theoretical Study.” K. K. Pandey, M. Lein, G. Frenking, Organometallics 23, 2944 (2004) online (DOI)

  89. “The Significance of π-Interactions in Group 11 Complexes with N-Heterocyclic Carbenes.” (Theoretical Studies of Organometallic Compounds. 52.) D. Nemcsok, K. Wichmann, G. Frenking, Organometallics 23, 3640 (2004) online (DOI)

  90. “Chelate Effect: The Importance of Reorganization Energy.” E. I. Davydova, T. N. Sebastianova, A. Y. Timoshkin, A. V. Suvorov, G. Frenking, Int. J. Quantum Chem. 100, 419 (2004) online (DOI)

  91. (Review) “Olefin Epoxidation with Inorganic Peroxides. Solutions to Four Long-Standing Controversies on the Mechanism of Oxygen Transfer.” D.V. Deubel, G. Frenking, P. Gisdakis, W.A. Herrmann, N. Rösch, J. Sundermeyer, Acc. Chem. Res. 37, 645 (2004) online (DOI)

  92. “Quantum chemical analysis of the chemical bonds in Mq3 (M = AlIII, GaIII) as emitting material for OLED.” J. Zhang, G. Frenking, Chem. Phys. Lett. 394, 120 (2004) online (DOI)

  93. “The Nature of the M≡E Bond: Theoretical Investigation of the Molecules [(RO)3M≡E] (M= Mo, W; E = N, P, As, Sb, Bi; R = H, Me) and [(Me3CO)3Mo≡P].” K. K. Pandey and G. Frenking, Eur. J. Inorg. Chem. 4388 (2004) online (DOI)

  94. “Quantum Chemical Analysis of the Chemical Bonds in Tris(8-hydroxyquinolinato) aluminum as a Key Emitting Material for OLED.” J. Zhang and G. Frenking, J. Phys. Chem. A. 108, 10296 (2004) online (DOI)

  95. “The reaction of the group-13 alkyls ER3 (E = Al, Ga, In; R = CH2t–Bu, CH2SiMe3) with the platinum-complex [(dcpe)Pt(H)(CH2t–Bu)].” R. A. Fischer, D. Weiß, M. Winter, I. Müller, H. D. Kaesz, N. Fröhlich, G. Frenking, J. Organomet. Chem. 689, 4611 (2004) online (DOI)

  96. “Chemical Bonding in Octahedral XeF6 and SF6.” (Theoretical Studies of Inorganic Compounds. 33). M. Lein and G. Frenking, Austr. J. Chem. 57, 1191 (2004) online (DOI)

  97. “Was kann die Theoretische Chemie zum Verständnis von katalytischen Prozessen beitragen?” G. Frenking, C. Loschen, J. Frunzke, D. Deubel, Jahrbuch 2003 der Deutschen Akademie der Naturforscher Leopoldina, 409 (2004) ISBN-10: 3804721680 / ISBN-13: 978-3804721685 offline

Zuletzt aktualisiert: 16.12.2011 · Reuti

 
 
 
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