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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, 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, 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, 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, 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, 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, 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; Schršdinger 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
    F. Illas, Chem. Phys. Lett. 320, 222 (2000) online (DOI)

  12. “Darstellung, Kristallstruktur und quantenchemische Berechnung von [C(NMe2)3]2[(CO)4FeInCl3].”
    M. Esser, B. Neumüller, W. Petz, J. Uddin, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, J. Sundermeyer
    J. Chem. Soc., Chem. Comm. 2469 (2000) online (DOI)

  25. “[Pt2(GaCp*)22-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, G. Frenking
    J. Chem. Soc., Chem. Commun. 2495 (2000) online (DOI)

  26. “Tetracyclo[]hexane: a new C6H6 isomer with an unusual bonding situation.”
    M. Diedenhofen, V. Jonas, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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)
    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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, Y. Chen, in ‘Unusual Structures and Properties in Organometallic Chemistry’, M. Gielen, R. Willem, 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, G. Frenking in Supplement: The Chemistry of Organo- Ge, Sn and Pb Compounds, Z. Rappoport, Y. Apeloig (Eds)
    Wiley, New York, p. 169 (2002) online (DOI)

  62. “Nature of the Transition Metal-(η2-H2) Bond in TM(CO)3X22-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, 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, 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 Ğ 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, 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, 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, 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, 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 in 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(H2SiMe2)]+? 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, 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, 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