Ph.D. California Institute of Technology, 1967 Research Associate: Centre de Mécanique Ondulatoire Appliquée, Paris, 1967-7 Dept. of Chemistry, Columbia University, 1967-8 Visiting Professor: Université Pierre et Marie Curie (Université de Paris VI), 1974-5 Université de Bordeaux I, 1984 and 1993 Universitat Autonoma de Barcelona, 1994 Fundacion BBV Vistiting Professor, Universitat Autonoma de Barcelona, 1996 Distinguished Visiting Scientist, National Research Council (Canada), 1985 Visiting Professor, Universitat de Girona 2006

Academic Interests:

The main theme of the work done in our group is computer modeling of chemical processes using molecular orbital theory. Most recently, we have focused upon how hydrogen-bonds and cooperativity influence the structures of both natural and synthetic materials. We have particular interest in the secondary structures of peptides and proteins, synthetic self-assembling materials, and molecular crystals. In addition to energetic and structural data, we calculate the vibrational and nmr spectra (especially the trans H-bond 13C-15N scalar J-couplings, which have become important experimental measure of H-bonding) for the peptides. Recently, we have begun to study the effects of solvation and other environmental factors on the energetics of these systems.

We use a wide variety of MO methods including very accurate ab initio, DFT and semiempirical calculations, sometimes in combination using ONIOM. This approach to chemical problems is becoming increasingly important in fundamental research, as well as industrial and pharmaceutical research. It is very efficient to model reactions before designing experiments. In this manner, one can refine the eventual experimental approach so that it is more efficient (by identifying those experiments likely to succeed) and more profound (by developing a rationale to explain the effects that are important in the reaction to be studied).

We have recently discovered a new form of acid base catalysis that operates vis transfer of a proton back and forth within a stable Hydrogen Bond. http://dx.doi.org/10.1021/ja993145i

Properties of hydrogen-Bonding Systems

Molecular orbital calculations in applied electric fields are used to mimic the electrostatic/polarizability component of the hydrogen bond interaction. http://dx.doi.org/10.1021/jp991010t

Intermolecular Interactions, Molecular Recognition and Crystal Structure

The manner in which molecules interact can be of the utmost importance in designing new materials. In particular, the properties of solids depend on the manner in which the molecules crystallize as well as the properties individual molecules.

We are currently applying molecular orbital techniques to determine the manner in which molecules will dimerize, aggregate, and eventually form crystalline materials. The organization of molecules to form crystals is, perhaps, the most common form of molecular recognition. We have a particular interest in molecules that can form hydrogen bonds, as these are among the
strongest intermolecular interactions. Molecular orbital calculations on aggregates of increasing sizes of acetic acid, the enol of 1,3 cyclohexanedione, meta and para nitroanilines, urea, (http://dx.doi.org/10.1021/jp9835871http://dx.doi.org/10.1021/jp993078e thiourea, Benzoquinone http://dx.doi.org/10.1021/jp990032c and other molecules have indicated the importance of cooperativity in intermolecular interactions. Cooperative effects can increase the individual intermolecular interactions by up to 40%

We continue to evaluate the energetics of individual intermolecular interactions such as hydrogen bonds, with the goal of combining these interactions for the purposes of enhancing molecular recognition and developing crystal engineering techniques. We find that C-H...O interactions are particularly important for the determining the three dimensional arrangement of the molecules in a crystal. Accurate ab initio calculations on dimeric complexes containing such interactions can be compared with gas phase experiments.

Reactivity of Free Radicals

We have recently succeeded in calculating energies and rate constants that agree with experimental observations for H-atom transfers between aromatic rings. http://dx.doi.org/10.1021/jo981961n

Publications:

1.         Wieczorek, R. and J.J. Dannenberg, Amide I Vibrational Frequencies of a-Helical Peptides Based upon ONIOM and Density Functional Theory (DFT) Studies. J. Phys. Chem. B, 2008. 112: p. in press.

2.         Oliva, A., J. Bertran, and J.J. Dannenberg, Attractive Strain - The Disadvantages of Rigid Multiple H-bond Donors and Acceptors. A Theoretical Analysis of the Hydrogen-Bonding Interactions in Heterodimers of Tetraazaanthracenedione with Pyridylureas. J. Phys. Chem. A, 2008. 112: p. in press.

3.         Juranic, N., et al., Structural Dependencies of Protein Backbone ²J_NC' Couplings. Protein Sci., 2008: p. in press.

4.         Salvador, P., A. Asensio, and J.J. Dannenberg, The Effect of Aqueous Solvation upon a-Helix Formation for Polyalanines. J. Phys. Chem. B, 2007. 111(25): p. 7462-7466.

5.         Salvador, P., R. Wieczorek, and J.J. Dannenberg, Direct Calculation of trans-Hydrogen-Bond ¹³C-¹⁵N 3-bond  J-Couplings in  Entire PolyAlanine  a-Helices. A Density Functional Theory Study. J . Phys. Chem. B, 2007. 111: p. 2398-2403.

6.         Chen, Y.-f., R. Viswanathan, and J.J. Dannenberg, Through Hydrogen-Bond Vibrational Coupling in Hydrogen-Bonding Chains of 4-Pyridones with Implications for Peptide Amide I Absorptions: Density Functional Theory Compared with Transition Dipole Coupling. J. Phys. Chem. B, 2007. 111: p. 8329-8334.

7.         Dannenberg, J.J., ed. The Effects of H-Bond Cooperativity upon the Secondary Structures of Peptides. From Physics to Biology - The Interface between Experiment and Computation, ed. J. Clemente-Gallardo, et al. Vol. 851. 2006, American Institute of Physics: Zaragosa, Spain. 102-7.

8.         Dannenberg, J.J., Enthalpies of Hydration of N-Methylacetamide by One, Two and Three waters. An Ab Initio DFT Study. J. Phys. Chem. A, 2006. 110(17): p. 5798-5802.

9.         Dannenberg, J.J., The Importance of Cooperative Interactions and a Solid State Paradigm to Proteins - What Peptide Chemists Can Learn from Molecular Crystals. Advances in Protein Chemistry, 2006. 72: p. 227-73.

10.       Chen, Y.-f. and J.J. Dannenberg, Cooperative 4-Pyridone H-bonds with Extraordinary Stability. A DFT Molecular Orbital Study. J. Am. Chem.  Soc., 2006. 128: p. 8100-1.

11.       Wieczorek, R. and J.J. Dannenberg, Enthalpies of Hydrogen-Bonds in a-Helical Peptides. An ONIOM DFT/AM1 Study. J. Am. Chem.  Soc., 2005. 127: p. 14534 -14535.

12.       Wieczorek, R. and J.J. Dannenberg, The Energetic and Structural  Effects of Single Amino Acid Substitutions upon Capped a-Helical Peptides Containing 17 Amino Acid Residues. An ONIOM DFT/AM1 Study. J. Am. Chem.  Soc., 2005. 127(49): p. 17216-23.

13.       Tsai, M.I.-H., Y. Xu, and J.J. Dannenberg, Completely Geometrically Optimized DFT/ONIOM Triple-Helical Collagen-like Structures Containing the PPG, PPl-A, PPd-A and PPd-S Triads. J. Am. Chem.  Soc., 2005. 127(41): p. 14130 -14131.

14.       Asakawa, K.-i., et al., Why are benzimidazoles efficiently acylated with esters? Identification of a tetrahedral hemiacetal alkoxide intermediate. Tetrahedron Lett., 2005. 46(30): p. 5081-4.

15.       Wieczorek, R. and J.J. Dannenberg, a-Helical Peptides are not Protonated at the N-Terminus in the Gas Phase. J. Am. Chem. Soc., 2004. 126: p. 12278-9.

16.       Wieczorek, R. and J.J. Dannenberg, Comparison of Fully Optimized a- and 3₁₀-Helices with Extended b-Strands. An ONIOM Density Functional Study. J. Am. Chem. Soc., 2004. 126(43): p. 14198-205.

17.       Wieczorek, R., L. Haskamp, and J.J. Dannenberg, Molecular Orbital Calculations of Water Clusters on Counterpoise-Corrected Potential Energy Surfaces. J . Phys . Chem. A, 2004. 108: p. 6713-6723.

18.       Viswanathan, R., A. Asensio, and J.J. Dannenberg, Cooperative Hydrogen-Bonding in Models of Anti-Parallel  b-Sheets. J . Phys. Chem. A, 2004. 108(42): p. 9205-12.

19.       Salvador, P. and J.J. Dannenberg, Dependance upon Basis Sets of trans Hydrogen-Bond ¹³C-¹⁵N 3-bond and Other Scalar J-Couplings in Amide Dimers used as peptide Models. A Density Functional Theory Study. J . Phys. Chem. B, 2004. 108: p. 15370-75.

20.       Salvador, P., et al., Calculation of trans Hydrogen-Bond ¹³C-¹⁵N 3-bond and Other Scalar J-Couplings in Cooperative Peptide Models. A Density Functional Theory Study. J. Am. Chem. Soc., 2004. 126(43): p. 14190-7.

21.       Wieczorek, R. and J.J. Dannenberg, H-Bonding Cooperativity and Energetics of  a-Helix Formation of five 17-Amino acid Peptides. J. Am. Chem. Soc., 2003. 125: p. 8124-29.

22.       Wieczorek, R. and J.J. Dannenberg, Hydrogen-Bond Cooperativity, Vibrational Coupling and Dependence of Helix Stability on Changes in Amino Acid Sequence in Small Helical Peptides. A Density Functional Theory Study. J. Am. Chem. Soc., 2003. 125: p. 14065-71.

23.       Moisan, S. and J.J. Dannenberg, Molecular Orbital Calculations on the Protonation of Hydrogen-Bonded Formamide Chains. Implications for Peptides. J . Phys . Chem . B, 2003. 107: p. 12842-46.

24.       Kobko, N. and J.J. Dannenberg, Cooperativity in Amide Hydrogen Bonding Chains. The Relation between Energy, Position and H-Bond Chain Length in Peptide Models. J . Phys . Chem. A, 2003. 107: p. 10389-95.

25.       Kobko, N. and J.J. Dannenberg, Cooperativity in Amide Hydrogen Bonding Chains. A Comparison between Vibrational Coupling through Hydrogen Bonds and Covalent Bonds. Implications for Peptide Vibrational Spectra. J . Phys . Chem. A, 2003. 107: p. 6688-6697.

26.       Karady, S., et al., Intermolecular Aromatic 1,5-Hydrogen Transfer in Free Radical Reactions III. Reactivity of Diaryl Ketones , Ethers, Thioethers, Sulfoxides and Sulfones. An Experimental and Theoretical Study. Organic Letters, 2003. 5(8): p. 1175-8.

27.       Diep, V., J.J. Dannenberg, and R.W. Franck, A Thiono-Imino Quinone Methide: Its Cycloaddition to Produce an Indologlycoside and its Selfdimerization to Form a Dithio-Diazocycloctane, the Structure Assignment of which is Based on the DFT Prediction of its IR Spectrum. J. Org. Chem., 2003. 68(20): p. 7907-10.

28.       Asensio, A., N. Kobko, and J.J. Dannenberg, Cooperative Hydrogen-Bonding in Adenine-Thymine and Guanine-Cytosine Base Pairs. Density Functional Theory and Møller-Plesset Molecular Orbital Study. J . Phys. Chem. A, 2003. 107: p. 6441-6443.

29.       Salvador, P., M. Duran, and J.J. Dannenberg, Counterpoise Corrected Ion/Molecule Complexes Using Two or Three Fragments. J. Phys. Chem. A, 2002. 106(29): p. 6883-6889.

30.       Matsui, H., et al., Investigation of resonantly selected Raman spectra of intermediates in organic pyrolysis reactions. Journal of Raman Spectroscopy, 2002. 33(6): p. 443-448.

31.       Dannenberg, J.J., Cooperativity in hydrogen bonded aggregates. Models for crystals and peptides. Journal of Molecular Structure, 2002. 615(1-3): p. 219-226.

32.       Masunov, A., J.J. Dannenberg, and R.H. Contreras, C-H Bond-Shortening upon Hydrogen Bond Formation: The Influence of an Electric Field. J. Phys. Chem. A, 2001. 105: p. 4737-4740.

33.       Kobko, N. and J.J. Dannenberg, Effect of Basis Set Superposition Error (BSSE) upon ab Initio Calculations of Organic Transition States. J. Phys. Chem. A, 2001. 105(10): p. 1944-1950.

34.       Kobko, N., et al., Cooperativity in Amide Hydrogen Bonding Chains: Implications for Protein-Folding Models. J. Am. Chem. Soc., 2001. 123: p. 4348-4349.

35.       Asensio, A. and J.J. Dannenberg, Phenyl-Bridging in the 2-Phenylethyl Radical. A Molecular Orbital Study. Journal of Organic Chemistry, 2001. 66(18): p. 5996-5999.

36.       Salvador, P., et al., C-H...O H-bonded complexes: How does basis set superposition error change their potential-energy surfaces? J. Chem. Phys., 2000. 113(14): p. 5666-5674.

37.       Masunov, A. and J.J. Dannenberg, Theoretical study of urea and thiourea. 2. Chains and ribbons. J. Phys. Chem. B, 2000. 104(4): p. 806-810.

38.       Dannenberg, J.J. and M. Tomasz, Hydrogen-Bond Acid/Base Catalysis: A Density Functional Theory Study of Protonated Guanine-(Substituted) Cytosine Base Pairs as Models for Nucleophilic Attack on Mitomycin in DNA. J. Am. Chem. Soc., 2000. 122(9): p. 2062-2068.

39.       Dannenberg, J.J., L.-R. Paraskevas, and V. Sharma, How Do Strong Hydrogen Bonds Affect the Acidities of Carbon Acids? An ab Initio Molecular Orbital Study. J. Phys. Chem. A, 2000. 104(28): p. 6617-6621.

40.       Sordo, T.L. and J.J. Dannenberg, Intramolecular aromatic 1,5-hydrogen transfer in free radical systems. J. Org. Chem., 1999. 64(6): p. 1922-1924.

41.       Simon, S., M. Duran, and J.J. Dannenberg, Effect of Basis Set Superposition Error on the Water Dimer Surface Calculated at Hartree-Fock, Moller-Plesset, and Density Functional Theory Levels. J. Phys. Chem. A, 1999. 103(11): p. 1640-1643.

42.       Masunov, A. and J.J. Dannenberg, Theoretical Study of Urea I. Monomers and Dimers. J . Phys . Chem. A, 1999. 103(1): p. 178-184.

43.       Daza, M.C., et al., Basis set superposition error-counterpoise corrected potential energy surfaces. Application to hydrogen peroxide.cntdot..cntdot..cntdot.X (X=F-, Cl-, Br-, Li+, Na+) complexes. J. Chem. Phys., 1999. 110(24): p. 11806-11813.

44.       Dannenberg, J.J., L. Haskamp, and A. Masunov, Are Hydrogen Bonds Covalent or Electrostatic? A Molecular Orbital Comparison of Molecules in Electric Fields and H-Bonding Environments. J. Phys. Chem. A, 1999. 103(35): p. 7083-7086.

45.       Dannenberg, J.J., Using Perturbation and Frontier Molecular Orbital Theory to Predict Diastereofacial Selectivity. Chemical Reviews, 1999. 99: p. 1225-41.

46.      Cardenas-Jiron, G.I., A. Masunov, and J.J. Dannenberg, Molecular Orbital Study of Crystalline p-Benzoquinone. J. Phys. Chem. A, 1999. 103(35): p. 7042-7046.

47.       Dannenberg, J.J., An Introduction to Hydrogen Bonding By George A. Jeffrey (University of Pittsburgh). Oxford University Press: New York and Oxford. 1997. ix + 303 pp. .00. ISBN 0-19-509549-9. J. Am. Chem.  Soc., 1998. 120(22): p. 5604-5604.

48.       Sodupe, M., et al., A Theoretical Study of the Endo/Exo Selectivity of the Diels-Alder Reaction between Cyclopropene and Butadiene. J. Am. Chem. Soc., 1997. 119(18): p. 4232-4238.

49.       Dannenberg, J.J., S. Simon, and M. Duran, Electrostatic Interactions Based upon Floating Basis Ab Initio Calculations. The Water Pentamer. J. Phys. Chem. A, 1997. 101(8): p. 1549-1554.

50.       Dannenberg, J.J., Hydrogen bonds: a comparison of semiempirical and ab initio treatments. Theochem, 1997. 401(3): p. 279-286.

51.       Turi, L. and J.J. Dannenberg, Molecular Orbital Studies of Crystalline Nitroanilines. J. Phys. Chem., 1996. 100(23): p. 9638-9648.

52.       Simon, S., M. Duran, and J.J. Dannenberg, How Does Basis Set Superposition Error Change the Potential Surfaces for Hydrogen-Bonded Dimers? J. Chem. Phys., 1996. 105(24): p. 11024-11031.

53.       Masunov, A. and J.J. Dannenberg, A Theoretical Investigation of the C-H...O Interaction Between Substituted Phenylacetylenes and Water. Theochem, 1996. 371: p. 17-19.

54.       Giribet, C.G., et al., Proximity effects on nuclear spin-spin coupling constants, Part 2. The electric field effect on 1J(CH) couplings. J. Chem. Soc., Faraday Trans., 1996. 92(17): p. 3029-3033.

55.       Dannenberg, J.J., et al., Theoretical Studies of High-Spin Organic Molecules. 1. Enhanced Coupling between Multiple Unpaired Electrons. J. Phys. Chem., 1996. 100(23): p. 9631-9637.

56.       Ventura, O.N., et al., Gas-Phase Structure and Acidity of Formohydroxamic Acid and Formamide: A Comparative ab Initio Study. J. Phys. Chem, 1995. 99(1): p. 131-6.

57.       Turi, L. and J.J. Dannenberg, Molecular Orbital Studies of the Nitromethane-Ammonia Complex. An Unusually Strong C-H.cntdot..cntdot..cntdot.N Hydrogen Bond. J. Phys. Chem, 1995. 99(2): p. 639-41.

58.       Vizioli, C., et al., Proximity Effects on Nuclear Spin-Spin Coupling Constants. 1. J(CH) Couplings in the Vicinity of an Atom Bearing Lone Pairs. J. Phys. Chem, 1994. 98(36): p. 8858-61.

59.       Turi, L. and J.J. Dannenberg, Molecular Orbital Study of Crystalline Acetic Acid . 2. Aggregates in One, Two, and Three Dimensions. J. Am. Chem. Soc., 1994. 116(19): p. 8714-21.

60.       Turi, L. and J.J. Dannenberg, Molecular Orbital Study of Crystalline 1,3-Cyclohexanedione. 2. Aggregates in Two and Three Dimensions. Chem. Mater, 1994. 6(8): p. 1313-16.

61.       Dannenberg, J.J. and R. Rios, Theoretical Study of the Enolic Forms of Acetylacetone. How Strong Is the Hydrogen Bond? J. Phys. Chem, 1994. 98(27): p. 6714-18.

62.       Ventura, O.N., et al., Acidity of hydroxamic acids: an ab initio and semiempirical study. J. Am. Chem. Soc., 1993. 115(13): p. 5754-61.

63.       Turi, L. and J.J. Dannenberg, Molecular orbital study of acetic acid aggregation. 1. Monomers and dimers. J. Phys. Chem., 1993. 97(47): p. 12197-204.

64.      Turi, L. and J.J. Dannenberg, Molecular orbital studies of C-H...O hydrogen-bonded complexes. J. Phys. Chem., 1993. 97(30): p. 7899-909.

65.       Turi, L. and J.J. Dannenberg, Correcting for basis set superposition error in aggregates containing more than two molecules:  ambiguities in the calculation of the counterpoise correction. J. Phys. Chem., 1993. 97(11): p. 2488-90.

66.       Orti, J., et al., Theoretical Study of the Regioselectivity in the Diels-Alder Reactions of Protoanemonin with Substituted Dienes. J. Mol. Struct. (THEOCHEM), 1993. 284: p. 37-41.

67.       Huang, X.L. and J.J. Dannenberg, Comparison of the polarized-p frontier molecular orbital method with other theoretical analyses and experimental data. J. Am. Chem. Soc., 1993. 115(14): p. 6017-24.

68.       Huang, X.L. and J.J. Dannenberg, AM1 and polarized-p frontier molecular orbital (PPFMO) studies of facial selectivity in hydrogen transfer to substituted adamantyl radicals. J. Phys. Org. Chem., 1993. 6(12): p. 690-5.

69.       Huang, X.L., et al., Polarized p-frontier molecular orbitals. A method for predicting diastereofacial selectivities. J. Am. Chem. Soc., 1993. 115(10): p. 4024-30.

70.       Franck, R.W., et al., Polarized-p frontier molecular orbital (PPFMO) and experimental studies of facial selectivity in electrophilic attacks on substituted alkenes. J. Org. Chem., 1993. 58(20): p. 5335-7.

71.       Dannenberg, J.J., Molecular orbital calculations and configurations of octa(3-alkylthiophene) oligomers. Polym. Mater. Sci. Eng., 1993. 69: p. 396-7.

72.       Turi, L. and J.J. Dannenberg, A Molecular Orbital Study of 6:1 1,3-Dione Complexes with Fluorinated Benzenes. Mol. Cryst. Liq. Cryst., 1992. 219: p. 63-69.

73.       Turi, L., et al., Molecular orbital study of the structures of hydroxamic acids. J. Phys. Chem., 1992. 96(9): p. 3709-12.

74.       Turi, L. and J.J. Dannenberg, Molecular orbital studies of crystal formation:  the aggregation and nucleation of 1,3-diones. J. Phys. Chem., 1992. 96(14): p. 5819-24.

75.       Dannenberg, J.J. and E.M. Evleth, A critical examination of hydrogen-bonding interactions calculated using the AM1 molecular orbital method. Int. J. Quantum Chem, 1992. 44(5): p. 869-85.

76.       Wayner, D.D.M., B.A. Sim, and J.J. Dannenberg, Thermodynamic properties of carbocations and carbanions. Solvation effects from an electrochemical and theoretical (AM1) study of some substituted benzyl radicals. J. Org. Chem., 1991. 56(16): p. 4853-8.

77.       Huang, X.L. and J.J. Dannenberg, Molecular orbital estimation of the activation enthalpies for intramolecular hydrogen transfer as functions of size of the cyclic transition state and carbon-hydrogen-carbon angle. J. Org. Chem., 1991. 56(18): p. 5421-4.

78.       Huang, X.L. and J.J. Dannenberg, Theoretical studies of radical recombination reactions.  4.  An AM1/CI study of reactions of benzylic and allylic radicals.  An intrinsic barrier to bond formation. J. Org. Chem., 1991. 56(22): p. 6367-71.

79.       Dannenberg, J.J. and M. Mezei, Reply to the comment on the application of basis set superposition error to ab initio calculation of water dimer. J. Phys. Chem., 1991. 95(16): p. 6396-8.

80.       Dannenberg, J.J., Molecular orbital modeling of monomeric aggregates in materials with potentially nonlinear optical properties. Acs Symp. Ser., 1991. 455: p. 457.

81.       Branchadell, V., et al., Mechanism and site selectivity in the Diels-Alder reaction between protoanemonin and butadiene.  A theoretical study. J. Org. Chem., 1991. 56(6): p. 2190-3.

82.       Sana, M., et al., On the possibility of transition states in homolytic bond dissociations. Theochem, 1990.

83.       Dannenberg, J.J., The Effect of the American Judicial System upon the Development of New Treatments for AIDS, in Science, Culture et Sante du Monde, A.E.d.S.d.A.e.d. Lettres, Editor. 1990, Casa Editrice Dott. Antonio Milani: Padova. p. 195.

84.       Dannenberg, J.J., AM1 study of hydrogen-bonded mixed dimers of substituted benzoic acids. Chem. Mater., 1990. 2(6): p. 635-6.

85.       Dannenberg, J.J., The molecular orbital modeling of free radical and Diels-Alder reactions. Adv. Mol. Model., 1990. 2: p. 1.

86.       Vinson, L.K. and J.J. Dannenberg, An AM1 molecular orbital study of hydrogen bonding in crystalline nitroanilines. J. Am. Chem. Soc., 1989. 111(8): p. 2777-81.

87.       Sodupe, M., et al., An AM1 and MNDO theoretical study of the Diels-Alder reaction between b-angelica lactone and cyclopentadiene. J. Org. Chem., 1989. 54(10): p. 2488-90.

88.       Kaila, N., R.W. Franck, and J.J. Dannenberg, A molecular orbital study of diastereofacial selectivity in the Diels-Alder reaction. J. Org. Chem., 1989. 54(17): p. 4206-12.

89.       Dannenberg, J.J., Theoretical studies on the reactions of free radicals. Mol. Phys., Chem., Biol., 1989. 3.

90.       Dannenberg, J.J., et al., A molecular orbital study of phenylcarbene and diphenylcarbene. J. Org. Chem., 1989. 54(23): p. 5487-91.

91.       Mezei, M. and J.J. Dannenberg, An evaluation of water-water analytical potentials in the region of low-energy trifurcated structures. J. Phys. Chem., 1988. 92(21): p. 5860-1.

92.       Lluch, J.M., J. Bertran, and J.J. Dannenberg, A theoretical study of hydrogen-atom abstraction by methyl radical. Tetrahedron, 1988. 44(24): p. 7621-5.

93.       Dannenberg, J.J. and L.K. Vinson, AM1 molecular orbital study of hydrogen bonding:  gas-phase hydration of protonated diamines. J. Phys. Chem., 1988. 92(20): p. 5635-9.

94.       Dannenberg, J.J., An AM1 and ab initio molecular orbital study of water dimer. J. Phys. Chem., 1988. 92(24): p. 6869-71.

95.       Rayez, J.C., et al., A theoretical study of the decomposition of halogenated alkoxy radicals.  I.  Hydrogen and chlorine extrusions. Chem. Phys., 1987. 116(2): p. 203-13.

96.       Dannenberg, J.J. and B. Baer, Orbital correlation barrier between the reaction channels for the combination and disproportionation of radical pairs. J. Am. Chem. Soc., 1987. 109(1): p. 292-3.

97.       Wayner, D.D.M., J.J. Dannenberg, and D. Griller, Oxidation potentials of a-aminoalkyl radicals:  bond dissociation energies for related radical cations. Chem. Phys. Lett., 1986. 131(3): p. 189-91.

98.       Dannenberg, J.J., et al., A theoretical study of the bond dissociations of small molecules using MNDO/CI. Theochem, 1985. 24(3-4): p. 343-59.

99.       Dannenberg, J.J. and K. Tanaka, Theoretical studies of radical recombination reactions.  1.  Allyl and azaallyl radicals. J. Am. Chem. Soc., 1985. 107(3): p. 671-4.

100.     Dannenberg, J.J. and R.W. Franck, Theoretical studies of the regiospecificity of Diels-Alder additions to isoquinolinequinone. J. Org. Chem., 1985. 50(15): p. 2635-8.

101.     Dannenberg, J.J., et al., A theoretical study of the bond dissociations of small molecules using MNDO/CI. Theochem, 1985. 24(3-4): p. 343-59.

102.     Dannenberg, J.J., A theoretical study of the decomposition of alkyldiazenyl radicals. J. Org. Chem., 1985. 50(24): p. 4963-5.

103.     Fisch, M.H., et al., Photoreduction of carbonyl compounds by tributyltin hydride. Tetrahedron, 1984. 40(2): p. 293-7.

104.     Miller, L.S., K. Grohmann, and J.J. Dannenberg, Semibullvalenes.  2.  A MNDO theoretical study of the rearrangements of semibullvalene and several of its derivatives. J. Am. Chem. Soc., 1983. 105(23): p. 6862-5.

105.     Dannenberg, J.J., et al., A theoretical study of 1-2, 1-3, and 1-4 hydride shifts in the cyclohexyl cation. J. Org. Chem., 1983. 48(19): p. 3315-17.

106.     Dannenberg, J.J., et al., Trifluoroacetolysis of optically active 2-butyl tosylate. J. Org. Chem., 1983. 48(24): p. 4524-7.

107.     Dannenberg, J.J. and J.C. Rayez, A theoretical study of photoenolization and related reactions. J. Org. Chem., 1983. 48(24): p. 4723-7.

108.     Dannenberg, J.J. and D. Rocklin, A theoretical study of the mechanism of the thermal decomposition of azoalkanes and 1,1-diazenes. J. Org. Chem., 1982. 47(23): p. 4529-34.

109.    Barton, J.K., J.J. Dannenberg, and A.L. Raphael, Enantiomeric selectivity in binding tris(phenanthroline)zinc(II) to DNA. J. Am. Chem. Soc., 1982. 104(18): p. 4967-9.

110.     Miller, L.S., et al., Semibullvalenes. 1. Synthesis and crystal structure of 1,5-dimethyl-2,4,6,8-tetrakis(carbomethoxy)tricyclo[3.3.0.02,8]octa- 3,6-diene a donor-acceptor-substituted semibullvalene. J. Am. Chem. Soc., 1981. 103(20): p. 6249-51.

111.     Decoret, C., J. Royer, and J.J. Dannenberg, Ion pairs of benzylic cations, a theoretical study. J. Org. Chem., 1981. 46(20): p. 4074-6.

112.     Dannenberg, J.J., et al., The 2-butyl cation in trifluoroacetic acid.  A hydrogen-bridged carbonium ion. J. Am. Chem. Soc., 1981. 103(26): p. 7764-8.

113.     Rayez, J.C., et al., A theoretical study of biphenylene in its ground and excited states. J. Mol. Struct., 1980.

114.     Miller, L.S., et al., Special salt effect upon the products of the acetolysis of 1-phenylpropyl 2-tosylate. J. Org. Chem., 1980. 45(4): p. 641-4.

115.     Kassab, E., et al., Theoretical analysis of the cycloaddition of ethylene. Chem. Phys., 1980. 52(1-2): p. 151-63.

116.     Rayez-Meaume, M.T., J.J. Dannenberg, and J.L. Whitten, A theoretical study of the reaction of methane with methyl radical using several different ab initio and semiempirical methods. J. Am. Chem. Soc., 1978. 100(3): p. 747-9.

117.     Rayez-Meaume, M.T., C. Decoret, and J.J. Dannenberg, A theoretical study of the photolytic decomposition of ethane to ethylene via a triplet-state ethylidene intermediate. Chem. Phys. Lett., 1978. 55(3): p. 431-4.

118.     Rayez, J.C. and J.J. Dannenberg, A theoretical study of the effect of solvation by trifluoroacetic acid upon the electrophilic substitution of toluene. Tetrahedron Lett., 1977: p. 671.

119.     Fisch, M.H. and J.J. Dannenberg, Propylene incorporation in 1-butene copolymers by carbon-13 nuclear magnetic resonance spectrometry. Anal. Chem., 1977. 49(9): p. 1405-8.

120.     Rayez, J.C. and J.J. Dannenberg, The effect of geometrical optimization on the calculated INDO potentials for internal rotation. Chem. Phys. Lett., 1976. 41(3): p. 492-6.

121.     Gillard, M., et al., A special-salt effect upon the hydride shift during the acetolysis of cyclohexyl tosylate. J. Org. Chem., 1976. 41(24): p. 3920-2.

122.     Dannenberg, J.J., Predictive Molecular Orbital Calculations in Organic Chemistry. Angew. Chem., 1976. 88(18): p. 602-8.

123.     Dannenberg, J.J., Theoretical study of nucleophilic substitution on simple alkyl systems. J. Am. Chem. Soc., 1976. 98(20): p. 6261-5.

124.     Dannenberg, J.J. and A.L. Blackwood, Optical rotatory dispersion study of the conformation of optically active biphenyls in solution. J. Am. Chem. Soc., 1975. 97(16): p. 4753-4.

125.     Dannenberg, J.J., Theoretical investigation of carbenium ion stabilization by trifluoroacetic acid. Angew. Chem., 1975. 87(17): p. 632-4.

126.     Dannenberg, J.J., T.M. Prociv, and C. Hutt, Preparation and trapping of [2.2.2.] propellane. J. Am. Chem. Soc., 1974. 96(3): p. 913-14.

127.     Dannenberg, J.J. and T.M. Prociv, Theoretical approach to the synthesis of [2.2.2]propellane. J. Chem. Soc., Chem. Commun, 1973.

128.     Dannenberg, J.J., M.K. Levenberg, and J.H. Richards, Structure and bonding of ferrocenylcarbonium ions. Tetrahedron, 1973. 29(11): p. 1575-84.

129.     Dannenberg, J.J. and T.D. Berke, Hyperconjugation in the 2-butyl cation. Theor. Chim. Acta, 1972. 24(1): p. 99-101.

130.     Dannenberg, J.J., et al., Hydrogen-bridging in the 2-butyl cation. Tetrahedron Lett., 1972: p. 1241.

131.     Dannenberg, J.J. and K. Dill, Photolysis of phenylbromopropanes in hexane.  Free radical reaction involving a kinetic phenyl migration. Tetrahedron Lett., 1972: p. 1571.

132.     Dannenberg, J.J., K. Dill, and H.P. Waits, Photolysis of 1-bromo-2-phenylpropane.  A photochemical phenyl migration involving free radicals. J. Chem. Soc. D, 1971.

133.    Bulkin, B.J., K. Dill, and J.J. Dannenberg, Raman spectra of trapped gas chromatograph effluents. Anal. Chem., 1971. 43(7): p. 974-5.

134.     Bertran, J., et al., Calculation of the _PK values of the first excited singlet and triplet states of b-naphthol and b-naphthylamine. Theor. Chim. Acta, 1970. 17(4): p. 249-58.

135.     Dannenberg, J.J. and J.A.R. Coope, Self-consistent field calculations without self-consistent field equations. J. Chem. Phys., 1968. 48(11): p. 5278-9.

136.     Dannenberg, J.J., Nuclear magnetic resonance analysis of ferrocenyl carbonium ion. Ferrocene catalyzed photochemistry. 1967. 27(10).

137.     Dannenberg, J.J. and J.H. Richards, Moessbauer effect in ferrocenylcarbonium ion. Tetrahedron Lett., 1967: p. 4747.

138.     Cais, M., et al., Nuclear Magnetic Resonance Spectra of Ferrocenyl Carbonium Ions. Tetrahed. Letts., 1966(15): p. 1695.

139.     Dannenberg, J.J. and J.H. Richards, Photosensitization by ferrocene. Photochemistry of higher electronic excited states. J. Am. Chem. Soc, 1965. 87(7): p. 1626-7.