Computational and Theoretical Chemistry Group CATCO

List of Publications (1981 - 1990)

• 1970-1980
• 1981
• 1982
• 1983
• 1984
• 1985
• 1986
• 1987
• 1988
• 1989
• 1990
• 1991-1999
• 2000-2004
• 2005-2008
• 2009-Present

30. The "Syn-Effect" in Sulfines and Carbonyl Oxides: Conformational Preferences of CH₃CHSO and CH₃CHOO,
    E. Block, R.E. Penn, A.A. Bazzi, and D. Cremer,
    Tetrahedron Letters 22, 29-32 (1981)
    Disclaimer

31. Aromaticity in Small Rings Containing Boron and Carbon { (CH)₂(BH)_n, n = 1,2}. Comparisons with Isoelectronic Carbocations. The Decisive Roles of Orbital Mixing and Nonbonded 1,3-Interactions in the Structures of Four-Membered Rings,
    K. Krogh-Jespersen, D. Cremer, J.D. Dill, J.A. Pople, and P.v.R. Schleyer,
    J. Am. Chem. Soc. 103, 2589-2594 (1981).
    Disclaimer

32. Theoretical Determination of Molecular Structure and Conformation. 7. The Stereoselectivity of the Ozonolysis Reaction,
    D. Cremer,
    J. Am. Chem. Soc. 103, 3619-3626 (1981).
    Disclaimer

33. Theoretical Determination of Molecular Structure and Conformation. 8. Energetics of the Ozonolysis Reaction. Primary Ozonide vs. Carbonyl Oxide Control of Stereochemistry,
    D. Cremer,
    J. Am. Chem. Soc. 103, 3627-3633 (1981).
    Disclaimer

34. Theoretical Determination of Molecular Structure and Conformation. 9. Ozonolysis of Fluoroalkenes,
    D. Cremer,
    J. Am. Chem. Soc. 103, 3633-3638 (1981).
    Disclaimer

35. Theoretical Determination of Molecular Structure and Conformation. 10. Geometry and Puckering Potential of Azetidine, (CH₂)₃NH, Combination of Electron Diffraction and Ab Initio Studies.
    D. Cremer, O.V. Dorofeeva, and V.S. Mastryukov,
    J. Mol. Struct. 75, 225-240 (1981).
    Disclaimer

36. The Role of Correlation in Calculations on 1,2-Difluoroethylenes. The Cis-Trans Energy Difference,
    D. Cremer,
    Chem. Phys. Lett. 81, 481-485 (1981).
    Disclaimer

37. Stereochemistry of the Ozonolysis of Alkenes: Ozonide- versus Carbonyl Oxide-Control,
    D. Cremer,
    Angew. Chem. 93, 934 (1981); Int. Edt. Engl. 20, 888-889 (1981).
    Disclaimer
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38. Thermochemical Data from Ab Initio Calculations. 1.
    on of SCF Energies for Augmented Basis Sets and Hartree-Fock Limit Energies,
    D. Cremer,
    J. Comput. Chem. 3, 154-164 (1982)
    Disclaimer

39. Thermochemical Data from Ab Initio Calculations. 2.
    Total correlation Energies, Schrödinger Energies and Theoretical Heats of Formation,
    D. Cremer,
    J. Comput. Chem. 3, 165-177 (1982).
    Disclaimer

40. Theoretical Investigations on the Valence Tautomerism between 1,6-Methano[10]annulene and
    [4.4.1.01,6]-undeca-2,4,7,9-tetraene,
    D. Cremer and B. Dick,
    Angew. Chem. 94, 877 (1982); Int. Edt. Engl. 21, 865-866 (1982).
    Disclaimer

41. Description of Conjugation and Hyperconjugation in Terms of Electron Distributions,
    R.F.W. Bader, T.S. Slee, D. Cremer, and E. Kraka,
    J. Am. Chem. Soc. 105, 5061-5068 (1983).
    Disclaimer

42. Description of Homoaromaticity in Terms of Electron Distributions,
    r, E. Kraka, T.S. Slee, R.F.W. Bader, C.D.H. Lau, and T.T. Nguyen-Dang,
    J. Am. Chem. Soc. 105, 5069-5075 (1983).
    Disclaimer

43. General and Theoretical Aspects of the Peroxide Group,
    D. Cremer,
    "Chemistry of Functional Groups, Peroxides", ed by S. Patai,
    John Wiley, New York, 1983, p.1-84.
    Disclaimer

44. Theoretical Determination of Molecular Structure and Conformation. 11. The Puckering of Oxolanes,
    D. Cremer,
    in "Application of Theory to Organic and Organo-metallic Molecules",
    Israel J. Chem. 23, 72-84 (1983).
    Disclaimer
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45. On the Relationship between the Mean Plane and the Least-Squares Plane of an N-membered Puckered Ring,
    H. Essen and D. Cremer,
    Acta Cryst. B40, 418-420 (1984).
    Disclaimer

46. Analysis of cis-Difluoroethylene Ozonide by Microwave Spectroscopy and Ab Initio Techniques: An unusual Conformational Potential,
    K.W. Hillig II, R.L. Kuczkowski, and D. Cremer,
    J. Phys. Chem. 88, 2025-2030 (1984).
    Disclaimer

47. Electronic Structure of 1,5-Dithia-2,4,6,8-tetrazocine. Model Calculations and Spectroscopic Investigations.
    R. Gleiter, R. Bartetzko, and D. Cremer,
    J. Am. Chem. Soc. 106, 3437-3442 (1984).
    Disclaimer

48. 1,2-Dihydroborete: Structure of a Potential Homoaromatic System,
    D. Cremer, J. Gauß, P.v.R. Schleyer, and P.H.M. Budzelaar,
    Angew. Chem. 96, 370 (1984); Int. Edt. Engl. 23, 370-371 (1984).
    Disclaimer

49. Puckered Structures of 1,3-Dihydro-1,3-diboretes and Bicyclobutane-2,4-dione: Nonplanar Hückel 2π-Electron Aromatic Molecules,
    P.v.R. Schleyer, P.H.M. Budzelaar, D. Cremer, and E. Kraka,
    Angew. Chem. 96, 374 (1984); Int. Edt. Engl. 23, 374-375 (1984).
    Disclaimer

50. On the Correct Usage of the Cremer-Pople Puckering Parameters as Quantitative Descriptors of Ring Shapes - A Reply to Recent Criticism by Petit, Dillen, and Geise,
    D. Cremer,
    Acta Cryst. B40, 498-500 (1984).
    Disclaimer

51. Chemical Bonds without Bonding Electron Density - Does the Difference Electron Density Analysis Suffice for a Description of the Chemical Bond?
    D. Cremer and E. Kraka,
    Angew. Chem. 96, 612 (1984); Int. Edt. Engl. 23, 627-628 (1984).
    Disclaimer

52. On the Configurational Stability of syn/anti Isomers of Bridged [14]Annulenes with Anthracene Perimeter (in German),
    E. Vogel, W. Tückmantel, K. Schlögl, M. Widhalm, E. Kraka, and D. Cremer,
    Tetrahedron Lett. 25, 4925-4928 (1984).
    Disclaimer

53. Theoretical Determination of Molecular Structure and Conformation. 12. Puckering of 1,3,5-Cycloheptatriene, 1H-Azepine, Oxepine, and their Norcaradienic Valence Tautomers,
    D. Cremer, B. Dick, and D. Christen
    J. Mol. Struct. 110, 227-291 (1984).
    Disclaimer

54. Photoelectron Spectra of Dioxabicyclo[n.2.1]alkanes,
    R. Gleiter, W. Dobler, M. Eckert-Maksic, A.J. Bloodworth, H.J. Eggelte, and D. Cremer,
    J. Org. Chem. 49, 3716-3720 (1984).
    Disclaimer

55. A Description of the Chemical Bond in Terms of Local Properties of Electron Density and Energy,
    D. Cremer and E. Kraka,
    in "Conceptual Approaches in Quantum Chemistry - Models and Applications",
    Croatica Chem. Acta, 57, 1259-1281 (1984).
    Disclaimer

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56. Stereomutation of Methoxy Carbenium Ions. 1.
    An Investigation of the Mechanism in Gaseous and Solution Phases,
    D. Cremer, J. Gauß, R.F. Childs, and C. Blackburn,
    J. Am. Chem. Soc. 107, 2435-2441 (1985).
    Disclaimer

57. Stereomutation of Methoxy Carbenium Ions. 2.
    Experimental Evidence for an Inversion Process,
    C. Blackburn, R.F. Childs, D. Cremer, and J. Gauß,
    J. Am. Chem. Soc. 107, 2442-2448 (1985).
    Disclaimer

58. The Hyperfine Structure of the Electron Density Distribution - A Key to the Elucidation of Molecular Structure and Conformation (in German),
    D. Cremer,
    Jahrbuch der Akademie der Wissenschaften, Göttingen, 1985, 19-27.
    Disclaimer

59. Theoretical Determination of Molecular Structure and Conformation. 14. Is Bicyclo[6.2.0]decapentaene Aromatic or Antiaromatic?
    D. Cremer and T. Schmidt,
    J. Org. Chem. 50, 2684-2688 (1985).
    Disclaimer

60. Theoretical Determination of Molecular Structure and Conformation. 15. Three-Membered Rings: Bent Bonds, Ring Strain, and Surface Delocalization,
    D. Cremer and E. Kraka,
    J. Am. Chem. Soc. 107, 3800-3810 (1985).
    Disclaimer

61. Theoretical Determination of Molecular Structure and Conformation. 16. Substituted Cyclopropanes - An Electron Density Model of Substituent-Ring Interactions,
    D. Cremer and E. Kraka,
    J. Am. Chem. Soc. 107, 3811-3819 (1985).
    Disclaimer

62. New Ways to an Analysis of the Electron Density Distribution - Characterization of the Chemical Bond without Promolecule and Difference Density (in German),
    D. Cremer abd E. Kraka,
    Z. Kristallogr. 170, 32-33 (1985).
    Disclaimer

63. On the Question of the Reference Plane in Nonplanar Ring Molecules (in German),
    J. Gauß and D. Cremer,
    Z. Kristallogr. 170, 52 (1985).
    Disclaimer

64. The Concentration Distribution of the Electrons in a Molecule - A Key to the Determination of Molecular Reactivity (in German),
    E. Kraka and D. Cremer,
    Z. Kristallogr. 170, 106-107 (1985).
    Disclaimer

65. 3,8-Methanoaza[10]annulene (Homoisochinolin),
    W. Tückmantel, G. Andree, A. Seidel, H. Schmickler, J. Lex, E. Kraka, M. Haug, D. Cremer, and E. Vogel,
    Angew. Chem. 97, 592 (1985); Int. Edt. Engl. 24, 592-594
    Disclaimer

66. Electronic Structure and Thermal Stability of Thiepins. Photoelectron Spectroscopic Investigations,
    R. Gleiter, G. Krennrich, D. Cremer, K. Yamamoto, and I. Murata,
    J. Am. Chem. Soc. 107, 6874-6879 (1985).
    Disclaimer

67. On the Stereochemistry of the Aldol-Addition,
    R.W. Hoffmann, K. Ditrich, S. Froech, and D. Cremer,
    Tetrahedron 41, 5517-5524 (1985).
    Disclaimer
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68. Theoretical Determination of Molecular Structure and Conformation. 17. On the Existence of FH₂^-, OH₃^-, NH₄^-, and CH_5^- in the Gas Phase,
    D. Cremer and E. Kraka,
    J. Phys. Chem. 90, 33-40 (1986).
    Disclaimer

69. Long Interbridgehead Bonds in Acceptor-Substituted Bicyclobutanes,
    P.H.M. Budzelaar, E. Kraka, D. Cremer, and P.v.R. Schleyer,
    J. Am. Chem. Soc. 108, 561-567 (1986).
    Disclaimer

70. An Unconventional SCF Method for Calculations on Large Molecules,
    D. Cremer and J. Gauß,
    J. Comp. Chem. 7, 274-282 (1986).
    

71. Theoretical Determination of Molecular Structure and Conformation. 18. On the Formation of Epoxides during the Ozonolysis of Alkenes,
    D. Cremer and C.W. Bock,
    J. Am. Chem. Soc. 108, 3375-3379 (1986).
    Disclaimer

72. "Coulsons Chemische Bindung" by R. McWeeny,
    Book Review
    D. Cremer,
    Angew. Chem. 98, 763-764 (1986).
    Disclaimer

73. Theoretical Determination of Molecular Structure and Conformation. 19. Configurational Changes of Bridged Annulenes: Inversion at an Ether Oxygen Atom,
    D. Cremer, E. Kraka, J. Gauß, and C.W. Bock,
    J. Am. Chem. Soc. 108, 4768-4774 (1986).
    Disclaimer

74. Trans-Difluorethylene Ozonide: Microwave Spectrum, Structure, Dipole Moment. ab Initio Calculations, and Anomeric Effect,
    M.S. LaBarge, K.W. Hillig II, R.L. Kuczkowski, and D. Cremer,
    J. Phys. Chem. 90, 3092-3097 (1986).
    Disclaimer

75. Structures, Stabilities, and Bonding in CBe₂, C₂Be, and C₂Be₂.
    W. Koch, G. Frenking, J. Gauß, D. Cremer, A. Sawaryn, and P.v.R. Schleyer,
    J. Am. Chem. Soc. 108, 5732-5737 (1986).
    Disclaimer

76. Donor-Acceptor Interaction and the Peculiar Structures of Dications,
    W. Koch, G. Frenking, J. Gauß, and D. Cremer,
    J. Am. Chem. Soc. 108, 5808-5817 (1986).
    Disclaimer

77. Theoretical Determination of Molecular Structure and Conformation. 20. Re-evaluation of the Strain Energies of Cyclopropane and Cyclobutane - CC and CH Bond Enegies, 1,3-Interactions, and s-Aromaticity,
    D. Cremer and J. Gauß,
    J. Am. Chem. Soc. 108, 7467-7477 (1986).
    Disclaimer
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78. On the Importance of Size-Consistency Corrections in Semiempirical MNDOC Calculations,
    D. Cremer and W. Thiel,
    J. Comp. Chem. 8, 48-50 (1987).
    Disclaimer

79. Theoretical Investigation of Na and Mg Atom Complexes with H₂O,
    L.A. Curtiss, E. Kraka, J. Gauß, and D. Cremer,
    J. Phys. Chem. 91, 1080-1084 (1987).
    Disclaimer

80. Energy, Geometry, and NMR Chemical Shifts of Dimethyl-dioxirane,
    D. Cremer and M. Schindler,
    Chem. Phys. Lett. 133, 293-297 (1987)
    Disclaimer

81. The IR Spectra of Carbonyl Oxide and Dioxirane: A Theoretical Investigation at a Correlated Level,
    J. Gauß and D. Cremer,
    Chem. Phys. Lett. 133, 420-424 (1987)
    Disclaimer

82. Spectral and Chemical Properties of Dimethyldioxirane as Determined by Experiment and Ab Initio Calculations,
    W. Adam, Y.-Y. Chan, D. Cremer, J. Gauß, D. Scheutzow, and M. Schindler,
    J. Org. Chem. 52, 2800-2803 (1987).
    Disclaimer

83. Toward a Rationalization of the Sensitizing Potency of Substituted p-Benzoquinones - Reaction of Nucleophiles with p-Benzoquinones,
    D. Cremer, B.M. Hausen, and H. W. Schmalle,
    J. Med. Chem. 30, 1678-1681 (1987).
    Disclaimer

84. Helium Chemistry: Theoretical Predictions and Experimental Challenge,
    W. Koch, G. Frenking, J. Gauß, D. Cremer, and J.R. Collins,
    J. Am. Chem. Soc. 109, 5917-5934 (1987).
    Disclaimer

85. Implementation of Analytical Energy Gradients at Third and Fourth Order Møller-Plesset Perturbation Theory,
    J. Gauß and D. Cremer,
    Chem. Phys. Lett. 138, 131-140 (1987).
    Disclaimer

86. New Ways of Analyzing Chemical Bonding,
    D. Cremer,
    in "Modelling of Structure and Properties of Molecules" edt. by Z.B. Maksic, Ellis Horwood, Chichester, 1987, p. 125.
    Disclaimer

87. Dioxetenes and Diazetines - Nonaromatic 6π-Systems in Four-Membered Rings,
    P.H.M. Budzelaar, D. Cremer, M. Wallasch, E.-U. Würthwein, and P.v.R. Schleyer,
    J. Am. Chem. Soc. 109, 6290-6299 (1987).
    Disclaimer
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88. The Concept of Molecular Strain: Basic Principles, Utility, and Limitations,
    D. Cremer and E. Kraka,
    in "Molecular Structure and Energetics, Structure and Reactivity", edt by J.F. Liebman and A. Greenberg, VCH Publishers, Deerfield Beach, USA, 1988, Vol. 7, p. 65.
    Disclaimer

89. Methoxyethylene Ozonide: Analysis of the Structure and Anomeric Effect by Microwave Spectroscopy and Ab Initio Techniques,
    M.S. LaBarge, H. Keul, R.L. Kuczkowski, M. Wallasch and D. Cremer,
    J. Am. Chem. Soc. 110, 2081 (1988).
    Disclaimer

90. On the Formation of Dioxirane from Carbonyl Oxide,
    D. Cremer, T. Schmidt, J. Gauss and T. P. Radhakrishnan,
    Angew. Chem. 100, 431 (1988); Int. Ed. Engl. 27, 427 (1988).
    Disclaimer

91. Theoretical Determination of Molecular Structure and Conformation. 21. Strain in Three-membered Rings Containing Silicon - The Inability of Silicon to Form Flexible Hybrid Orbitals, D. Cremer, J. Gauss, and E. Kraka,
    J. Mol. Struct. (Theochem) 169, 531 (1988).
    Disclaimer

92. Stabilities and Nature of the Attractive Interactions in HeBeO, NeBeO, ArBeO and a Comparison with Analogs NGLiF, NGBN, NGLiH (NG = He, Ar). A Theoretical Investigation,
    G. Frenking, W. Koch, J. Gauss, and D. Cremer,
    J. Am. Chem. Soc. 110, 8007 (1988).
    Disclaimer

93. Pros and Cons of sigma-Aromaticity,
    D. Cremer,
    Tetrahedron 44, 7427 (1988).
    Disclaimer

94. Analytical Evaluation of Energy Gradients in Quadratic Interaction Theory,
    J. Gauss and D. Cremer,
    Chem. Phys. Lett. 150, 280 (1988).
    Disclaimer

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95. Calculation and Characterization of Reaction Valleys for Chemical Reactions,
    T. H. Dunning, Jr., L. B. Harding, E. Kraka,
    In the NATO Advanced Research Workshop on "Supercomputer Algorithms for Reactivity, Dynamcis and Kinetics of Small Molecules", Kluwer Academic Publishers, Dordrecht, Holland, 1989, p.57.

96. Analytical Differentiation of the Energy Contribution due to Triple Excitations in Fourth-Order Møller-Plesset Perturbation Theory,
    J. Gauss and D. Cremer,
    Chem. Phys. Lett. 153, 303 (1989).
    Disclaimer

97. Helium Bonding in Singly and Doubly Charged First-Row Diatomic Cations HeX_n⁺ (X = Li - Ne; n = 1,2),
    G. Frenking, W. Koch, D. Cremer, J. Gauss, and J.F. Liebman,
    J. Phys. Chem. 93, 3410 (1989).
    Disclaimer

98. Neon and Argon Bonding in First-Row Cations NeX⁺ and ArX⁺ (X = Li - Ne),
    G. Frenking, W. Koch, D. Cremer, J. Gauss, and J.F. Liebman,
    J. Phys. Chem. 93, 3397 (1989).
    Disclaimer

99. Electronic Structure of Carbonyl Oxides - Semiempirical Calculations of Ground State Properties and UV-vis Spectra,
    D. Cremer, T. Schmidt, W. Sander, and P. Bischof,
    J. Org. Chem. 54, 2515 (1989).
    Disclaimer

100. Dimethylsiladioxirane,
     A. Patyk, W. Sander, J. Gauss, and D. Cremer,
     Angew. Chem. 101, 920 (1989).
     Disclaimer

101. The Chemistry of Helium (in German),
     D. Cremer,
     Nachr. Chem. Tech. Lab. 37, 243 (1989).
     Disclaimer

102. Analytical Differentiation of the Energy Contribution due to Triple Excitations in Quadratic Configuration Interaction Theory,
     J. Gauss and D. Cremer,
     Chem. Phys. Lett. 163, 549 (1989).
     Disclaimer
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103. Difluoro- and Dichlorodioxasilirane,
     A. Patyk, W. Sander, J. Gauss, and D. Cremer,
     Chem. Ber. 123, 89 (1990).
     Disclaimer

104. Characterization of Molecular Potential Energy Surfaces: Critical Points, Reaction Paths and Reaction Valleys,
     E. Kraka, T. H. Dunning, Jr.,
     in "Advances in Molecular Electronic Structure Theory: The Calculation and Characterization of Molecular Potential Energy Surfaces", T.H. Dunning. Jr., Edt, JAI Press, Inc., Greenwich, 1990, p.129.
     Disclaimer

105. Chemical Implication of Local Features of the Electron Density Distribution,
     E. Kraka and D. Cremer,
     in "Theoretical Models of Chemical Bonding. The Concept of the Chemical Bond" , Z.B. Maksic, Edt., Volume 2, Springer Verlag, Heidelberg, 1990, p.453.
     Disclaimer

106. Light Noble Gas Chemistry: Structures, Stabilities, and Bonding of Helium, Neon, and Argon Compounds,
     G. Frenking, W. Koch, F. Reichel, and D. Cremer,
     J. Am. Chem. Soc. 112, 4240 (1990).
     Disclaimer

107. Calculation of Puckered Rings with Analytical Gradients,
     D. Cremer,
     J. Phys. Chem. 94, 5502 (1990).
     Disclaimer

108. The Chemistry of the Noble Gas Elements Helium, Neon, and Argon - Experimental Facts and Theoretical Predictions,
     G. Frenking and D. Cremer,
     Structure and Bonding, Vol. 73, 17 (1990).
     Disclaimer

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