List of Publications (1981-1990)

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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)
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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).
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Theoretical Determination of Molecular Structure and Conformation. 7. The Stereoselectivity of the Ozonolysis Reaction,
D. Cremer,
J. Am. Chem. Soc. 103, 3619-3626 (1981).
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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).
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Theoretical Determination of Molecular Structure and Conformation. 9. Ozonolysis of Fluoroalkenes,
D. Cremer,
J. Am. Chem. Soc. 103, 3633-3638 (1981).
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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).
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The Role of Correlation in Calculations on 1,2-Difluoroethylenes. The Cis-Trans Energy Difference,
D. Cremer,
Chem. Phys. Lett. 81, 481-485 (1981).
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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).
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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)
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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).
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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).
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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).
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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).
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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.
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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.
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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).
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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).
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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).
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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).
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On the Question of the Reference Plane in Nonplanar Ring Molecules (in German),
J. Gauß and D. Cremer,
Z. Kristallogr. 170, 52 (1985).
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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).
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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
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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).
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On the Stereochemistry of the Aldol-Addition,
R.W. Hoffmann, K. Ditrich, S. Froech, and D. Cremer,
Tetrahedron 41, 5517-5524 (1985).
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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).
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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).
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An Unconventional SCF Method for Calculations on Large Molecules,
D. Cremer and J. Gauß,
J. Comp. Chem. 7, 274-282 (1986).
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).
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"Coulsons Chemische Bindung" by R. McWeeny,
Book Review
D. Cremer,
Angew. Chem. 98, 763-764 (1986).
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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).
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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).
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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).
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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).
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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).
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On the Importance of Size-Consistency Corrections in Semiempirical MNDOC Calculations,
D. Cremer and W. Thiel,
J. Comp. Chem. 8, 48-50 (1987).
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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).
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Energy, Geometry, and NMR Chemical Shifts of Dimethyl-dioxirane,
D. Cremer and M. Schindler,
Chem. Phys. Lett. 133, 293-297 (1987)
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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)
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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).
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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).
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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).
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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).
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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.
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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).
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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.
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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).
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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).
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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).
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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).
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Pros and Cons of sigma-Aromaticity,
D. Cremer,
Tetrahedron 44, 7427 (1988).
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Analytical Evaluation of Energy Gradients in Quadratic Interaction Theory,
J. Gauss and D. Cremer,
Chem. Phys. Lett. 150, 280 (1988).
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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.
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).
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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).
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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).
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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).
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Dimethylsiladioxirane,
A. Patyk, W. Sander, J. Gauss, and D. Cremer,
Angew. Chem. 101, 920 (1989).
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The Chemistry of Helium (in German),
D. Cremer,
Nachr. Chem. Tech. Lab. 37, 243 (1989).
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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).
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Difluoro- and Dichlorodioxasilirane,
A. Patyk, W. Sander, J. Gauss, and D. Cremer,
Chem. Ber. 123, 89 (1990).
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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.
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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.
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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).
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Calculation of Puckered Rings with Analytical Gradients,
D. Cremer,
J. Phys. Chem. 94, 5502 (1990).
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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).
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Computational and Theoretical Chemistry Group (CATCO)

List of Publications (1981 - 1990)

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