ELISHEVA GOLDSTEIN
Professor, Department of Chemistry
California State Polytechnic University, Pomona
Pomona, CA 9l768
(909) 869-3677; email: egoldstein@csupomona.edu
Education and Research
2003-1995 [6+4] Cycloaddition reactions, mechanisms, pathways and energetics are the joint research project with K.N. Houk, UCLA. Parametrization of MM4 alkynes with Prof. Allinger @ UGA has been updated in June, 2002. Consultant for Chevron Research Center, La Habra; Work focuses on bond ruptures of C7, C8 and adamantanes. Computational Methods on thermal decomposition of polymers and changing indole sulfate and creatnine from an irreversible to a chelated reversible reaction, with Baxter Chemicals, Irvine. HIV protease theoretical studies with Stephanie Pastor and Terry Yen and support of Southern Cal. Academy of Science.Developing two CD-ROM disks for the Chemical Bond and Group Theory with Cubic Science Inc.; This work is done in collaboration with Jeff Lehman, Grossmont College and Bill Goddard, Cal Tech.1994-95 Sabbatical leave with Professor K. N. Houk, UCLA and Professor N. L. Allinger, University of Georgia. At UCLA, DFT methods on the (4 + 2) cycloaddition rxn were completed. At UGA, 1994-MM3 of alkynes and nitriles was achieved.
1986-87 Sabbatical leave with Professor N.L. Allinger, University of Georgia, Athens. Both alkynes and nitriles were parametrized for MM2 and MM3.
1974-79 Ph.D. in Chemical Physics, University of Southern California under Prof. Gerald A. Segal. Thesis titled: "Configuration Interaction Calculations of the Resonance States of HCl- and the excited states of Cyclopropane."
1972-74 M.S. in Chemistry, California State Polytechnic University, Pomona. Thesis titled: "Transition States of Diborane."
1966-71 B.S. in Chemistry (Cum Laude), City College of the City University of New York (C.C.N.Y.). Senior year completed at Cornell University, Ithaca N.Y.
Research Interests
Ab initio calculations on Diels Alder reactions and [6 + 4] cycloadditions. Advances in quantum mechanics methodology: From bifurcating [2+4] surfaces to dynamics of the reactions. Studies of the roles of electroluminescence of Aluminum and Erbium hydroxyquinoline as n-type organic semi-conductors. Phosphine oxides, selenides, curcumin derivatives and thiophosphene research and their application in improving anti-carcinogenic and HIV drugs. Hydrocarbon cracking energetics and isotope occurrence to clarify geological age of oil samples. Computational Chemistry/Physics development at the senior level: Mossbauer Spectra of Fe-M dimers as well as Sn+4 compounds. Code development to match G98 methods on wavefunctions, properties and spectral data.
Professional Experience:
2003-Present Development of Computational Chemistry Graduate/Undergraduate classes;
A joint Computational Chemistry/Physics Course (1998) has been developed. Improvement of computational speeds of MM3 and G98 using the array processors. Computer applications within physical chemistry. This involves thermodynamics, quantum mechanic and kinetics.1984-present: Full Professor at California Polytechnic State University, Pomona; co-workers on research projects include senior students, master's level students and faculty.
Professional Societies:
American Chemical Society, Physical Chemistry Division and Computer Division
Sigma Xi, Past-President, Cal Poly Chapter
California Association of Chemistry Teachers
Publications; selected from 26 publications:
2) "Configuration Interaction Calculations on the Resonance States of HCl-," Journal of Chemical Physics, 68, 271, 1978. E. Goldstein, G.A. Segal and R.W. Wetmore.
3) "Theoretical Study of the Optical Absorption and Magnetic Circular Dichroism Spectra of Cyclopropane," Journal of the American Chemical Society, 102, 6198, (1980). E. Goldstein, V. Saraswathy and G.A. Segal.
4)"PMR Spectra of Tryptophan and some Fluorinated Derivatives," J.T. Gerig, E. Goldstein, B. Pinnell. Organic Magnetic Resonance, 10/5/81.
5) "Theoretical Study of the reactions of O (P3) atom with a series of Fluoro-Olefins," E. Goldstein, B. Hammond, and Y.P. Hsia; Journal Molec. Structure, 105, (1983) 315-324.
6) "Theoretical Study of the Bonding in Fe-M Dimers," E. Goldstein, C. Flores; Journal of Molec. Structure, Theochem, 124, 191 (1985).
7) "Theoretical Study of the Mechanism of the Cycloaddition of Acetylene to a-pyrone: Asynchronism and Substituent Effects," E. Goldstein, A. Kallel and P.S. Beauchamp; J. Molec. Struc. (Theochem), 151, (1987) 297-305.
8) "Molecular Mechanics Calculations (MM2) on Aliphatic Nitriles," E. Goldstein and N.L. Allinger, J. Molec. Strucutre, (Theochem),1989, 188, 149-157.
9) SUN Journal Publication: Biograph MM2 and Biochemistry applications: E. Goldstein and C. Bowen, 1989.
10) "Algorithms for Chemists" by Elisheva Goldstein, J. Computational Chem., 13, 1991, 259.
11) "Theoretical Study of Bonding in OPX3, SPX3, SePX3 (X= H, F, Cl): An Ab-initio Investigation" in S.J. Formoshinko et. al. eds. "Theoretical and Computational Models for Organic Chemistry" Proceedings of NATO Advanced Study Institute, Kluwer Academic Pub., The Netherlands, vol. 339, 1992.
12) "Theoretical Study of Bonding in SePH3, OPX3, and SPX3: An ab-initio Investigation (X= H, F, Cl, -C=CH, CH3, -NH2, -C=N)" C. Yang, E. Goldstein, S. Breffle, S. Jin, Journal of Molec. Struc. (Theochem), 259, 1992, 345.
13) "Study of the Ground and Excited States of HCP and its Isomer HPC", E. Goldstein, Suqian Jin, M. R. Carrillo, R. J. Cave, Journal of Computational Chemistry, 14, 186 (1993).
14) "Theoretical Study of Phosphonamidates, Phosphonamides and Sulfonamides as Transition State Isosters of HIV Protease", E. Goldstein, M. McAllister, J. Radkiewiecz and K. N. Houk, Phosphorous, Sulfur, and Silicon, 1996, 109-110, 105.
15) "Molecular Mechanics Calculations (MM3) on Nitriles and Alkynes", E. Goldstein, B. Ma, J. H. Lii and N. L. Allinger, J. of Phys. Organic Chemistry, 9, 191, (1996).
16) "The Potential Energy Surface of ClF3", J. J. Lehman and E. Goldstein, J. Chem. Education, 73, 1097, 1996.
17) "Density Functional Theory Predictions of the Relative Energies and Isotope Affects for the Concerted and Stepwise Mechanisms of the Diels-Alder Reaction of Butadiene and Ethylene", E. Goldstein, Brett Beno and K. N. Houk, Journal of American Chemical Society, 1996, 118, 6036.
18) "Evaluation of Density Functional Theory in the Bond Rupture of Octane", E. Goldstein, M. Haught , Y. Tang, J. Computational Chem., 19, 154, 1998.
19) "A Theoretical Investigation of Phosphoamidates and Sulfonamides as Protease Transition State Isosteres", J.L. Radkiewicz, M. McAllister, E. Goldstein and K.N. Houk, J. Org. Chem., 1998, 63, 1419.
20) "Transition Structures and Exo/Endo Stereoselectivities of Concerted [6+4] Cycloadditions with Density Functional Theory", E. Goldstein, B.R.Beno and K.N. Houk, Theoretical Chemistry Accounts, 1999, 103: 81-84.
21) "Nice Things about Mean Fields: Mean Field Potentials for the Classroom"
L. Cheng, E. Goldstein, and P.B. Siegel, Am. Jour. Phys. 848,
(2000).
22) “The cycloaddition Reaction of Cyclopentadiene and Cycloheptatriene” E. Goldstein, A.G. Leach and K.N. Houk, submitted to the Journal of the American Chemical Society, November, 2002.
23) “Diradical Pericyclic Addition Reactions: Butadiene, Cycloheptatriene and Cyclopentadiene” A.G. Leach, E. Goldstein, P.v.R. Schleyer and K.N. Houk, submitted to Journal of the American Chemical Society, December, 2002.
24) “TSD: Transition Structures and Diradical Intermediates for Stepwise Reactions of Hydrocarbons” K.N. Houk, A.G. Leach, and E. Goldstein, V. Guner, to be submitted to December, 2002, JACS.
25) " Assessment of Diamondoid Carbon-Carbon Bond Rupture Using Density Functional Theory and MM3 Force-Fields", E. Goldstein, S. Schenck,Y. Tang and M.K. Carlson, submitted to the J. of Molecular Structure: Theochem, 2003.
26) "[6+4] Cycloaddition of Diacetylene and Butatriene with 1,5-Hexadien-3-yne: Ab-initio Study of the Roles of the Dienophiles" E. Goldstein, P.S. Beauchamp to be submitted to J. Org. Chem., Aug., 2003.
27)"Boron-Curcumin as HIV Isostere: Ab-initio Study" E. Goldstein, S. Pastor and T. Yen to be submitted to J. Chem. Ed., 2003.
28) "C-7 isomers: MM3 and DFT studies of Bond Rupture" E. Goldstein, Y. Tang, and M.K. Carlson, to be submitted to J. Comp. Chem., 2003.
Twenty-one of these papers have been co-authored with Cal Poly students: ten undergraduates and eleven graduate students.
* IBM/RISC 590 is my main computational tool. Cray supercomputer at SDSC is acknowledged in 10 papers .
Professional Activities
Over 30 talks, invited seminars, educational demos for high school teachers and posters were presented from 1980-present.
Recent Invited International Conferences: 2002 Gordon Conference on Physics and Education: Quantum Mechanics, June9-14 @ Mount Holyoke College, Mass, invited speaker on latest advances in computational Quantum Mechanics. 14th International Conf. On Organic Synthesis: 14-18 July, 2002, Christchurch, New Zealand, [6+4] cycloadditions presented.16th International Conf. In Physical-Organic Chemistry, UCSD, La Jolla, CA. 4-9 August, 2002: poster presented on [4+2] and [6+4] reactions. 13th International Conference on Phosphorous Chemistry, 6/95 in Jerusalem, Israel; University of Rochester (7/92), papers presented; ACS Conference, Anaheim, CA. (1991); American Conference on Theoretical Chemistry - San Diego (7/90)
NSF and CSU Computational Chemistry Conference, Cal Poly, Pomona, E. Goldstein, organizer (11/90); and 20 undergraduate universities represented; CSU Computational Chemistry Conference (11/93), E. Goldstein, Chair, all 20 CSU campuses provided.
YWCA "Educator of the Year" award, San Gabriel Valley (4/1992).
Ames Research Award Winner, School of Science, 1993.
Grants
Fall 1984; $10,000 Foundation Grant to initiate formation of Center of Science and Math Education with L. Rossbacher.
Fall 1988: SUN Microsystem computer (Competitive grant) $40,000; with S. Pattison, P. Beauchamp; Winter 1989: $28,000 Lottery funds to support SUN: Printer, ethernet, etc.
Winter 1990: $10,000 from Numerix corporation to accelerate MM2 and G88 on the array processors.
Spring 1991: "Instrumentation and Laboratory Improvement" Grant: Computational Science Laboratory from National Science Foundation for $128,000. Bruce Hillam, Elisheva Goldstein, Barry Dorfman, Peter Siegel and Soumya Chakravarti.
Fall 1992 - Present: Consultant with Chevron Research Division; Grant of $5,000 donated to purchase Gaussian '92, and continuous support.
Summer 1995 - CLA grant of $160,000 for IBM/RISC computers and software; established a Computational Chemistry Center.
Winter 1997 - San Diego Super Computer Grant; Duration period is four quarters and principle machine to be utilized is the Cray Super Computer. Use is allocated for both education and research.
Winter 1998 - NSF CSU/UC CalTech and U. Illinois Computer Grant: $ 1,000,000. To extend usage and speed on remote systems. Dr. Ibrahim, principle investigator; E. Goldstein one of five co-investigators.