Jerome M. Schulman, Professor Emeritus.

Ph.D. Columbia University (1964)

Office: Remsen 119B

Phone: (718) 997-4194

FAX: 997-5531

E-mail: jschulman@qc.cuny.edu

Research Interests: Theoretical and physical chemistry, molecular pharmacology.

Our research concerns the structure and properties of hydrocarbons, fullerenes and organoboron compounds, as determined by ab initio, semiempirical and molecular mechanics calculation. Molecules of interest include fullerenes, bowl-shaped hydrocarbons, prismanes, helicenes, [N]phenylenes, [n]phenacenes and other large benzenoid and non-benzenoid aromatic molecules.

We are also interested in drug-receptor interactions, the pharmacology of the central nervous system and the design of ligands for muscarinic cholinergic receptors.

Publications:

J. M. Schulman and R. L. Disch, " A Theoretical Study of Large Planar [N]Phenylenes, " J. Phys. Chem. A, 111, 10010 (2007).

J. M. Schulman and R. L. Disch, " Properties of Phenylene-Based Hydrocarbon Bowls and Archimedene," J. Phys. Chem. A, 109, 6947 (2005).

J. M. Schulman and R. L. Disch, " Limiting Properties of the [N]Phenylenes," J. Phys. Chem. A, 107, 5223 (2003).

S. Han, A. D. Bond, R. L. Disch, D. Holmes, J. M. Schulman, S. J. Teat, K. P. C. Vollhardt, G. D. Whitener, "Total Syntheses and Structures of Angular [6]- and [7]Phenylene: The First Helical Phenylenes (Heliphenes)," Angew. Chem. Int. Ed., 41, 3223 (2002).

S. Han, D. R. Anderson, A. D. Bond, H. V. Chu, R. L. Disch, D. Holmes, J. M. Schulman, S. J. Teat, K. P. C. Vollhardt, G. D. Whitener, "Total Syntheses of Angular [7]-, [8]- and [9]Phenylene by Triple Cobalt-catalyzed Cycloisomerization: Remarkably Flexible Heliphenes," Angew. Chem. Int. Ed., 41, 3227 (2002).

J. M. Schulman and R. L. Disch, "Borepin and Its Analogs: Planar and Non-Planar Compounds," Organometallics, 19, 2932 (2000).

J. M. Schulman and R. L. Disch, "Aromatic Character of the [n]Helicenes and [n]Phenacenes," J. Phys. Chem. A, 103, 6669 (1999).

J. M. Schulman and R. L. Disch, "Bowl-Shaped Hydrocarbons Related to C60," J. Comp. Chem., 19, 189 (1998).

J. Boulos and J. Schulman, "Synthesis of Oxazolyl- and Furanyl-substituted Imidazole Hydrochlorides and Methiodides," J. Heterocyclic Chem., 35, 59 (1998).

J. M. Schulman, R. L. Disch, H. Jiao and P. v. R. Schleyer, "Chemical Shifts of the [N]Phenylenes and Related Compounds," J. Phys. Chem. A, 102, 8051 (1998).

J. M. Schulman and R. L. Disch, "Thermal and Magnetic Properties of Coronene and Related Molecules, " J. Phys. Chem. A, 101, 9176 (1997).

J. M. Schulman and R. L. Disch, "Energetics of the [N]Phenylenes with Application to Helical Conformers, " J. Phys. Chem. A, 101, 5596 (1997).

J. M. Schulman and R. L. Disch, "Theoretical Studies of the [N]Phenylenes," J. Am. Chem. Soc., 118, 8470 (1996).

J. M. Schulman and R. L. Disch, "Archimedene, " Chem. Phys. Lett., 262, 813 (1996).

J. M. Schulman and R. L. Disch, "Planar and Non-Planar Borepins," Mol. Phys., 88, 213, (1996).

R. L. Disch and J. M. Schulman, "Heat of Formation of Dodecahedrane," J. Phys. Chem., 100, 3504 (1996).

J. M. Schulman and R. L. Disch, "Borazane and Borazapropellanes. The Possibility of Inverted Tetrahedral Boron and Nitrogen," J. Mol. Struct. THEOCHEM, 338, 109 (1995).

J. M. Schulman and R. L. Disch, "A Theoretical Study of Pagodane and Related Systems," THEOCHEM, 358, 51 (1995).

R. L. Disch and J. M. Schulman, "Theoretical Studies of the Inversion Barrier in Corannulenes," J. Am. Chem. Soc., 116, 1533 (1994).

J. M. Schulman and R. L. Disch, "Benzocyclobutene and Benzo[1,2:4,5]dicyclobutene: The Possibility of Valence Isomerism," J. Am. Chem. Soc., 115, 1153 (1993).

R. L. Disch, J. M. Schulman and R. C. Peck, "Ab Initio Heats of Formation of Medium-Sized Hydrocarbons. 13. Studies of Benzo[e]pyrene, Benzo[ghi]perylene, Coronene and Circumcoronene," J. Phys. Chem., 96, 3998 (1992).

J. M. Schulman and R. L. Disch, "Ab Initio Heats of Formation of Medium-Sized Hydrocarbons. 14. Pyracylene and Biphenylene," THEOCHEM, 259, 173 (1992).

J. M. Schulman, R. L. Disch, P. v. R. Schleyer, M. Buhl, M. Bremer and W. Koch, "Homoconjugation in 7-Boranorbornene and 7-Boranorbornadiene: Comparison with the Isoelectronic 7-Norbornenyl and 7-Norbornadienyl Cations," J. Am. Chem. Soc., 114, 7897 (1992).

J. M. Schulman and R. L. Disch, "The Heat of Formation of Buckminsterfullerene, C60," J. Chem. Soc., Chem. Commun., 411 (1991).

R. C. Peck, J. M. Schulman and R. L. Disch, "Recognition of Cholinergic Agonists by the Muscarinic Receptor. 2. Pilocarpine," J. Med. Chem., 34, 1455 (1991).

J. M. Schulman and R. L. Disch "On the Structure and Energetics of [18]annulene," J. Mol. Struct. (THEOCHEM), 234, 213 (1991).

J. M. Schulman and R. K. Goyal, "Pharmacologically Active Cholinergic Compositions, and Methods for Making Same and Use Thereof in Treating Disease," U.S. Patent 4,992,457; February 12, 1991.

R. L. Disch and J. M. Schulman, "A (CH)12 Hydrocarbon of Td Symmetry," J. Am. Chem. Soc., 112, 3377 (1990).

R. C. Peck, J. M. Schulman and R. L. Disch, "Ab Initio Heats of Formation of Medium-Sized Hydrocarbons. 12. 6-31G* Studies of the Benzenoid Aromatics," J. Phys. Chem., 94, 6637 (1990).

J. M. Schulman and R. L. Disch, "The Thermochemistry of Borabenzene and Borepin," Organometallics, 8, 733 (1989).

J. M. Schulman, M. A. Miller and R. L. Disch, "Ab Initio Heats of Formation of Medium-Sized Hydrocarbons. 10. Studies of Barrelene and Related Compounds," Pure and Applied Chemistry, 61, 2103 (1989).

J. M. Schulman, R. C. Peck and R. L. Disch, "Ab Initio Heats of Formation of Medium-Sized Hydrocarbons. 11. The Benzenoid Aromatics," J. Am. Chem. Soc., 111, 5675 (1989).

J. M. Schulman and R. K. Goyal, "Pharmacologically Active Cholinergic Compositions, and Methods for Making Same and Use Thereof in Treating Disease," U.S. Patent 4,871,758; October, 1989.

M. A. Miller and J. M. Schulman, "AM1, MNDO and MM2 Studies of Concatenated Cyclobutanes: Prismanes, Ladderanes and Asteranes," J. Mol. Struct. (THEOCHEM), 163, 133 (1988).

R. L. Disch and J. M. Schulman, "Ab Initio Heats of Formation of Medium-Sized Hydrocarbons. 7. The [n]-Prismanes," J. Am. Chem. Soc., 110, 2102 (1988).

J. M. Schulman, M. A. Miller and R. L. Disch, "Theoretical Studies of Triquinacene and Diademane," J. Mol. Struct. (THEOCHEM), 169, 563 (1988).

M. A. Miller, J. M. Schulman and R. L. Disch, "Ab Initio Heats of Formation of Medium-Sized Hydrocarbons. 8. On the Homoaromatic Character of Triquinacene," J. Am. Chem. Soc., 110, 7681 (1988).

R. L. Disch and J. M. Schulman, "Correlation Effects in the Ab Initio Thermochemistry of Benzene," Chem. Phys. Lett., 152, 402 (1988).

J. M. Schulman, R. L. Disch, M. A. Miller and R. C. Peck, "Symmetrical Clusters of Carbon Atoms. The C24 and C60 Molecules," Chem. Phys. Lett., 141, 45 (1987).

J. M. Schulman and R. L. Disch, "On the Recognition of Cholinergic Agonists by the Muscarinic Receptor," Trends Pharmacol. Sci., 7, 263 (1986).

R. L. Disch and J. M. Schulman, "On Symmetrical Clusters of Carbon Atoms: C60," Chem. Phys. Lett., 125, 465 (1986).

J. M. Schulman, R. L. Disch and M. L. Sabio, "Ab Initio Heats of Formation of Medium-Sized Hydrocarbons. 5. A (CH)12 Structure Related to the Truncated Tetrahedron," J. Am. Chem. Soc., 108, 3258 (1986).

J. M. Schulman and R. L. Disch, "Ab Initio Heats of Formation of Medium-Sized Hydrocarbons. 6. Peristylane," Tetrahedron Lett., 27, 5315 (l986).

J. M. Schulman and R. L. Disch, "A Simple Formula For the Zero-Point Energies of Hydrocarbons," Chem. Phys. Lett., 113, 291 (1985).

J. M. Schulman and R. L. Disch, "Ab Initio Heats of Formation of Medium-Sized Hydrocarbons. 2. Use of Second-Order Correlation Energies," J. Am. Chem. Soc., 107, 1904 (1985).

J. M. Schulman and R. L. Disch, "Ab Initio Heats of Formation of Medium-Sized Hydrocarbons. 3. The Valence Isomers of Benzene," J. Am. Chem. Soc., 107, 5059 (1985).

J. M. Schulman and R. L. Disch "Ab Initio Heats of Formation of Medium-Sized Hydrocarbons. 4. Perhydrotriquinacene," Tetrahedron Lett., 26, 5647 (1985).

J. M. Schulman and R. L. Disch, "A Simple Formula For the Zero-Point Energies of Hydrocarbons," Chem. Phys. Lett., 113, 291 (1985).

J. M. Schulman and R. L. Disch, "Ab Initio Heats of Formation of Medium-Sized Hydrocarbons. 2. Use of Second-Order Correlation Energies," J. Am. Chem. Soc., 107, 1904 (1985).

J. M. Schulman and R. L. Disch "Ab Initio Heats of Formation of Medium-Sized Hydrocarbons. 4. Perhydrotriquinacene," Tetrahedron Lett., 26, 5647 (1985).

J. M. Schulman and R. L. Disch, "Ab Initio Heats of Formation of Medium-Sized Hydrocarbons. The Heat of Formation of Dodecahedrane," J. Am. Chem. Soc., 106, 1202 (1984).

R. L. Disch, J. M. Schulman and J. P. Ritchie, "A Survey of the C4Li4 Potential Energy Surface," J. Am. Chem. Soc., 106, 6246 (1984).

S. Topiol, R. Osman and J. M. Schulman, "The Two-Modes of Binding Model for Partial Agonism and the Design of Partial Agonists," Eur. J. Pharm., 101, 249 (1984).

J. M. Schulman, R. L. Disch, and M. L. Sabio, "Energetics of Valence Isomerization in Seven-Membered Rings. Cycloheptatriene-Norcaradiene and Related Rearrangements," J. Am. Chem. Soc., 106, 7696 (1984).

J. M. Schulman, M. L. Sabio and R. L. Disch, "On the Structure and Energetics of (4.4.4.4)Fenestrane," J. Am. Chem. Soc., 105, 743 (1983).

T. J. Venanzi and J. M. Schulman, "On the Time Evolution of a Born Adiabatic State," Chem. Phys. Lett., 95, 536 (1983).

R. L. Disch, M. L. Sabio and J. M. Schulman, "Borepin and Its Valence Isomers," Tetrahedron Lett., 24, 1863 (1983).

J. M. Schulman, M. L. Sabio and R. L. Disch, "Recognition of Cholinergic Agonists by the Muscarinic Receptor. I. Acetylcholine and Other Agonists with the NCCOCC Backbone," J. Med. Chem., 26, 817 (1983).

J. M. Schulman, R. L. Disch and M. Sabio, "Theoretical Studies of Borepin and Cycloheptatriene," J. Am. Chem. Soc., 104, 3785 (1982).

J. M. Schulman and W. S. Lee, "Ab Initio Studies of the Nitrogen-Nitrogen Spin-Spin Coupling Constants of Hydrazine and Protonated Hydrazines," J. Magn. Resonance, 50, 142 (1982).

R. Siegel. K. Crimaldi, R. L. Lichter and J. M. Schulman, "Determination of the Sign and Magnitude of 1JCN in Hydrogen Cyanide," J. Phys. Chem., 85, 4157 (1981).

R. L. Disch and J. M. Schulman, "Theoretical Studies of Dodecahedrane 3. Ab Initio Studies of Dodecahedrane and Its Inclusion Compounds," J. Am. Chem. Soc., 103, 3297 (1981).

J. M. Schulman and W. S. Lee, "A Polarizability Theory of the Raman Effect," J. Chem. Phys., 74, 4930 (1981).

W. S. Lee and J. M. Schulman, "Spin-Dipolar Contributions to the Nuclear Spin-Spin Coupling Constants of Molecules," J. Am. Chem. Soc., 102, 5184 (1980).

J. M. Schulman and W. S. Lee, "Calculations of the Spin-Dipolar Term and Vibrational Corrections to the Spin-Spin Coupling Constant of HD. An Estimate of the Value of the Fermi Contact Term," J. Chem. Phys., 73, 1350 (1980).

W. S. Lee and J. M. Schulman, "Diamagnetic Contributions to Nuclear Spin-Spin Coupling Constants of Small Molecules. An Application of Monte-Carlo Methods to One-Electron Properties," J. Chem. Phys., 70, 1530 (1979).

W. S. Lee and J. M. Schulman,"Orbital Contributions to the Nuclear Spin-Spin Coupling Constants of Molecules," J. Am. Chem. Soc., 101, 3182 (1979).

J. M. Schulman and W. S. Lee, "Further Theoretical Studies of the Spin-Spin Coupling Constants of HD. Coupled Hartree-Fock Calculations of the Paramagnetic Orbital Term and New Calculations of the Fermi Contact Term," J. Chem. Phys., 71, 922 (1979).

W. S. Lee and J. M. Schulman, "Orbital Contributions to the Nuclear Spin-Spin Coupling Constants of Bicyclobutane and Cyclopropane," J. Magn. Resonance, 35, 451 (1979).

J. M. Schulman, C. R. Fischer, P. Solomon and T.J. Venanzi, "Theoretical Studies of the Cubane Molecule," J. Am. Chem. Soc., 100, 2949 (1978).

J. M. Schulman and R. L. Disch, "Theoretical Studies of Dodecahedrane 2. Dodecahedrane, Inclusion Compounds and Fluorine Derivatives," J. Am. Chem. Soc., 100, 5677 (1978).

J. M. Schulman, J. Ruggio and T. J. Venanzi, "Model Studies of Nitrogen-Nitrogen Spin-Spin Coupling Constants," J. Am. Chem. Soc., 99, 2045 (1977).

R. L. Lichter, P. R. Srinivasan, A. B. Smith, III, R. K. Dieter, C. T. Denny and J. M. Schulman, "13C and 15N Nuclear Magnetic Resonance Parameters of Ethyldiazoacetate," J. Chem. Soc., 366 (1977).

P. Solomon and J. M. Schulman, "The Effects of Vibrational Averaging on the Calculated Nuclear Spin-Spin Coupling Constants of Ammonia," J. Am. Chem. Soc., 99, 7776 (1977).

J. M. Schulman, "Application of MINDO/3 to Carbon-Nitrogen Spin-Spin Coupling Constants," J. Magn. Resonance, 28, 137 (1977).

J. M. Schulman and T. J. Venanzi, "The Theory and Calculation of Carbon-Nitrogen Spin-Spin Coupling Constants," J. Am. Chem. Soc., 98, 4701 (1976).

J. M. Schulman and T. J. Venanzi, "NMR Spin-Spin Coupling Constants of Bicyclobutanes," Tetrahedron Lett., 18, 1461 (1976).

J. M. Schulman and T. J. Venanzi, "The Relationship Between 15N13C Coupling Constants and Hybridization," J. Am. Chem. Soc., 98, 6739 (1976).

J. M. Schulman and R. Detrano, "Molecular Polarizability and Raman Matrix Elements of the H2+ Molecule," J. Chem. Phys., 62, 2111 (1975).

T. J. Venanzi and J. M. Schulman, "The N4 Molecule and the N3+ Ion," Mol. Phys., 30, 281 (1975).

J. M. Schulman, T. J. Venanzi and R. L. Disch, "A Theoretical Study of the Dodecahedrane Molecule," J. Am. Chem. Soc., 97, 5335 (1975).

M. D. Newton, J. M. Schulman and M. M. Manus, "Theoretical "Theoretical Studies of Benzene and Its Valence Isomers," J. Am. Chem. Soc., 96, 17 (1974).

J. M. Schulman and R. Detrano, "Semi-Classical Theory of Vibrational Raman Intensities," Phys. Rev., A10, 1192 (1974).

J. M. Schulman and T. J. Venanzi, "A Theoretical Study of the Tetrahedrane Molecule," J. Am. Chem. Soc., 96, 4739 (1974).

J. M. Schulman and M. D. Newton, "Contributions to the Nuclear Spin-Spin Coupling Constants of Directly Bonded Carbons," J. Am. Chem. Soc., 96, 6295 (1974).

J. M. Schulman and W. S. Lee, "Perturbative Studies of the 2S Lithium Atom: Total Energy and Hyperfine Interaction," Phys. Rev., 5, 13 (1972).

M. D. Newton and J. M. Schulman, "The Electronic Structure of Bicyclobutane," J. Am. Chem. Soc., 94, 767 (1972).

M. D. Newton and J. M. Schulman, "Theoretical Studies of Tricyclo(1.1.1.11,3)pentane and Bicyclo(1.1.1)pentane," J. Am. Chem. Soc., 94, 773 (1972).

J. M. Schulman, R. Detrano and J. I. Musher, "Inclusion of Nuclear Motion in Calculation of the Optical Properties of Diatomic Molecules," Phys. Rev., A5, 1125 (1972).

M. D. Newton and J. M. Schulman, "The Electronic Structure of (2.2.2)Propellane," J. Am. Chem. Soc., 94, 4391 (1972).

J. M. Schulman, W. S. Lee, S. S. Hui and J. I. Musher, "Accurate Perturbative Calculations for the Lithium Atom Based on the Hartree H0," Phys. Rev., A6, 45 (1972).

J. M. Schulman and D. N. Kaufman, "Perturbative Calculations of the Nuclear Spin-Spin Coupling Constant in HD Based on the Bare Nucleus Potential," J. Chem. Phys., 57, 2328 (1972).

J. M. Schulman, "Model Studies in the Non-Symmetric Perturbation Perturbation Theory of One-Electron Diatomic Molecular Ions," J. Chem. Phys., 57, 4413 (1972).

M. E. Riley, J. M. Schulman and J. I. Musher, "Perturbation Theoretic Calculation of Helium Atom Excited States Using Non-Symmetric H0's," Phys. Rev., A5, 2255 (1972).

J. I. Musher and J. M. Schulman, "On the Calculation of Raman Intensities," Int. J. Quant. Chem., 5, 183 (1971).

J. M. Schulman, C. J. Hornback and J. W. Moskowitz, "An Optimized Minimal Contracted-Gaussian Basis Set for Organic Pi Systems," Chem. Phys. Lett., 8, 361 (1971).

J. M. Schulman and D. N. Kaufman, "Applications of Many-Body Perturbation Theory to the Hydrogen Molecule," J. Chem. Phys., 53, 477 (1970).

J. M. Schulman and F. L. Tobin, "Polarizabilities and Shielding Shielding Constants of Two-Electron Ions," J. Chem. Phys., 53, 3662 (1970).

J. M. Schulman and G. Fisanick, "A New Model for the Bonding in Bicyclobutanes," J. Am. Chem. Soc., 92, 6653 (1970).

S. Hameed, S. S. Hui, J. I. Musher and J. M. Schulman, "An Orbital Approximation to Spatial Eigenfunctions of the Many-Electron Hamiltonian," J. Chem. Phys. 51, 502 (1969).

J. I. Musher and J. M. Schulman, "The Perturbation Theoretic Approach to Atoms and Molecules," Phys. Rev., 173, 93 (1968).

J. M. Schulman and J. I. Musher, "The Hydrogen Atom Polarizability as a Hartree-Fock Perturbation Expansion: A Geometric Approximation to Atomic Polarizabilities," J. Chem. Phys., 49, 4845 (1968).

T. J. Katz, V. Balogh and J. M. Schulman, "Synthesis of Bis-(as-indacenyliron)," J. Am. Chem. Soc., 90, 734 (1968).

J. M. Schulman, J. W. Moskowitz and C. Hollister, "The Ethylene Molecule in a Gaussian Basis. II. Contracted Bases," J. Chem. Phys., 46, 2759 (1967).

J. M. Schulman and J. W. Moskowitz, "Benzene and Its Ionized States," J. Chem. Phys., 47, 3491 (1967).

J. M. Schulman and J. W. Moskowitz, "Preliminary Results of a Self-Consistent-Field Study of the Benzene Molecule," J. Chem. Phys., 43, 60 (1965).

T. J. Katz and J. Schulman, "The as-Indacenyl Dianion and Bis-(as-indacenyliron)," J. Am. Chem. Soc., 36, 3169 (1964).

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Last Modified on September, 2007