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Education
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 B.A. (Honorary) Chemistry, Oxford University
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Ph.D. Chemistry, Oxford University
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Postdoctoral Training
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Post Doctoral Scholar , University of Chicago, 1965-1967
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Post Doctoral Scholar , University of Copenhagen, 1964-1965
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Description of Research
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Summary Statement of Research Interests
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Professor Stephens researches the fields of theoretical chemistry, molecular spectroscopy, optical activity and bioinorganic chemistry. He currently researches natural optical activity: specifically, the Vibrational Circular Dichroism (VCD), Electronic Circular Dichroism (ECD) and Optical Rotatory Dispersion (ORD) of chiral molecules. VCD spectroscopy is a technique first measured in the 1970’s by Professor Stephens. The quantum-mechanized theory of VCD was developed in the 1980’s by Professor Stephens. Professor Stephens has recently developed new theoretical techniques, using ab initio Density Functional Theory (DFT), for the prediction of VCD, ECD and ORD. He is applying these techniques to the determination of the stereochemistries of chiral molecules, including organic molecules prepared using asymmetric synthesis, Natural Product molecules, and chiral organometallic molecules. The most important applications are to organic molecules and Natural Products which are pharmacologically active.
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Research Keywords
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theoretical chemistry, molecular spectroscopy, optical activity, bioinorganic chemistry, vibrational circular dichroism, electronic optical rotation, electronic circular dichroism
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Research Specialties
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Professor Stephens researches the fields of theoretical chemistry, molecular spectroscopy, optical activity and bioinorganic chemistry. He currently researches natural optical activity: specifically, the Vibrational Circular Dichroism (VCD), Electronic Circular Dichroism (ECD) and Optical Rotatory Dispersion (ORD) of chiral molecules. VCD spectroscopy is a technique first measured in the 1970’s by Professor Stephens. The quantum-mechanized theory of VCD was developed in the 1980’s by Professor Stephens. Professor Stephens has recently developed new theoretical techniques, using ab initio Density Functional Theory (DFT), for the prediction of VCD, ECD and ORD. He is applying these techniques to the determination of the stereochemistries of chiral molecules, including organic molecules prepared using asymmetric synthesis, Natural Product molecules, and chiral organometallic molecules. The most important applications are to organic molecules and Natural Products which are pharmacologically active.
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Publications
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Book
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Stephens, P. J.
(2008).
Philip J. Stephens: A Scientific Memoir. (Vol. 119). Theor. Chem. Acc..
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Book Chapter
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Stephens, P. J., Devlin, F.
(2007).
Vibrational Circular Dichroism. Continuum Solvation Models in Chemical Physics: From Theory to Applications.
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Conference Proceeding
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Stephens, P. J. The Determination of Absolute Configuration using Vibrational Circular Dichroism Spectroscopy. Parma, Italy.
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Journal Article
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Stephens, P. J., Devlin, F. J., Villani, C., Gasparrini, F., Mortera, S. L.
(2008).
Determination of the Absolute Configuration of Chiral Molecules via Density Functional Theory Calculations of Vibrational Circular Dichroism and Optical Rotation: The Chiral Alkane D3-anti-trans-anti-trans-anti-trans- perhydro triphenylene. Inorganic Chimica Acta. (119)
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Stephens, P. J., Devlin, F. J., Villani, C., Gasparrini, F., Mortera, S. L.
(2008).
Determination of the Absolute Configurations of Chiral Organometallic Complexes via Density Functional Theory Calculations of their Vibrational Circular Dichroism Spectra: The chiral chromium tricarbonyl complex of N-pivaloyl-tetrahydroquinoline. Inorganic Chimica Acta.
Vol. 361, pp. 987-999.
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Stephens, P. J., Pan, J. J., Devlin, F. J., Urbanova, M., Julinek, O., Hajicek, J.
(2008).
Determination of the Absolute Configurations of Natural Products via Density Functional Theory Calculations of Vibrational Circular Dichroism, Electronic Circular Dichroism and Optical Rotation: The Isoschizozygane Alkaloids Isoschizogaline and Isoschizogamine. Chirality.
Vol. 20, pp. 454-470.
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Stephens, P. J., Pan, J. J., Cheeseman, J. R.
(2008).
Determination of the Absolute Configurations of Natural Products using TDDFT Optical Rotation calculations: The Iridoid Oruwacin. J. Nat. Prod..
Vol. 71, pp. 285-288.
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Stephens, P. J., Drabowicz, J., Pan, J. J., Devlin, F. J.
(2008).
Determination of Absolute Configurations of isotopically chiral molecules using Vibrational Circular Dichroism (VCD) Spectroscopy: the isotopically chiral sulfoxide perdeuteriophenyl, phenyl, sulfoxide. Tet. Asymm..
Vol. 19, pp. 288-294.
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Stephens, P. J., Crawford, T. D.
(2008).
A Comparison of Time-Dependent Density-Functional Theory and Coupled-Cluster Theory for the Calculation of the Optical Rotations of Chiral Molecules. J. Phys. Chem. A.
Vol. 112, pp. 1339-1345.
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Stephens, P. J.
(2008).
Determination of the Absolute Configurations of the Sex Pheromone of the Obscure Mealybug by Vibrational Circular Dichroism analysis. J. Chem. Soc. Chem. Comm.. pp. 1106-1108.
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Stephens, P. J., Devlin, F. J., Pan, J. J.
(2008).
The Determination of the Absolute Configuration of Chiral Molecules using Vibrational Circular Dichroism (VCD) Spectroscopy. Chirality.
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Stephens, P. J., Pan, J. J., Kashemirov, B. A., Lee, J., McKenna, C. E., Devlin, F. J.
(2008).
Electronic Circular Dicroism of monomethyl [16O, 17O, 18O]-phosphate and [16O, 17O, 18O]-thiophosphate revisited. Biorg. Chem.
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Stephens, P. J., Menichetti, S., Faggi, C., Lamanna, G., Gasparrini, F., Ciogli, A., Villani, C., Devlin, F.
(2008).
Efficient Thiabridged Triarylamine Heterohelicenes Synthesis, Resolution and Absolute Configuration Determination. Angewandte Chemie.
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Stephens, P. J., Pan, J., Devlin, F., Krohn, K., Kurtan, T.
(2007).
Determination of the Absolute Configurations of Natural Products via Density Functional Theory Calculations of Vibrational Circular Dichroism, Electronic Circular Dichroism and Optical Rotation: The Iridoids Plumericin and Iso-Plumericin. J. Org. Chem.
Vol. 72, pp. 3521-3536.
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Stephens, P. J., Devlin, F., Gasparrini, F., Corosati, E.
(2007).
Determination of the Absolute Configuration of a Chiral Oxadiazol-3-one Calcium Channel Blocker, Resolved using Chiral Chromatography, via Concerted Density Functional Theory Calculations of its Vibrational Circular Dichroism, Electronic Circular Dichroism and Optical Rotation. J. Org. Chem.
Vol. 72, pp. 4707-4715.
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Stephens, P. J., Devlin, F., Pan, J., Urbanova, M., Hajicek, J.
(2007).
Determination of the Absolute Configurations of Natural Products via Density Functional Theory Calculations of Vibrational Circular Dichroism, Electronic Circular Dichroism and Optical Rotation: The Schizozygane Alkaloid Schizozygine. J. Org. Chem.
Vol. 72, pp. 2508-2524.
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Stephens, P. J., Delarue-Cochin, S., Pan, J., Dauteloup, A., Hendra, F., Angoh, R. G., Joseph, D., Cave, C.
(2007).
Asymmetric Michael Reaction: novel efficient access to chiral B-ketophosphonates. Tetrahedron Asymmetry.
Vol. 18, pp. 685-691.
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Stephens, P. J., Krohn, K., Gehle, D., Dey, S. K., Nahar, N., Mosihuzzaman, M., Sultana, N., Sohrab, M. H., Pan, J. J., Sasse, F.
(2007).
Prismatomerin, a New Iridoid from Prismatomeris tetrandra. Structure Elucidation, Determination of Absolute Configuration and Cytotoxicity. J. Nat. Prod..
Vol. 70, pp. 1339-1343.
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Stephens, P. J., Pan, J. J., Krohn, K.
(2007).
Determination of the Absolute Configurations of Pharmacological Natural Products via Density Functional Theory Calculations of Vibrational Circular Dichroism: The New, Cytotoxic, Iridoid Prismatomerin. J. Org. Chem.
Vol. 72, pp. 7641-7649.
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Stephens, P. J., McCann, D.
(2006).
Determination of Absolute Configuration Using Density Functional Theory Calculations of Optical Rotation and Electronic Circular Dichroism: Chiral Alkenes. J. Org. Chem.
Vol. 71, pp. 6074-6098.
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Stephens, P. J., McCann, D., Devlin, F., Smith, III, A.
(2006).
Determination of the Absolute Configurations of Natural Products Via Density Functional Theory Calculations of Optical Rotation, Electronic Circular Dichroism and Vibrational Circular Dichroism: The Cytotoxic Sesquiterpene Natural Products Quadrone, Suberosenone, Suberosanone and Suberosenol A Acetate. J. Nat. Prod..
Vol. 69, pp. 1055-1064.
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Stephens, P. J., Carosati, E., Cruciani, G., Chiarini, A., Budriesi, R., Iaon, P., Spisani, R., Spinelli, D., Cosimelli, B., Fusi, F., Frosini, M., Matucci, R., Gasparrini, F., Ciogli, A., Devlin, F. J.
(2006).
Calcium Channel Antagonists Discovered by a Multidisciplinary Approach. J. Med. Chem..
Vol. 49, pp. 5206-5216.
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Stephens, P. J., McCann, D., Cheeseman, J., Frisch, M.
(2005).
The Determination of Absolute Configurations of Chiral Molecules Using Ab Initio Time-Dependent Density Functional Theory Calculations of Optical Rotation: How Reliable Are Absolute Configurations Obtained for Molecules With Small Rotations?. Chirality.
Vol. 17, pp. S52-S64.
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Stephens, P. J., Cere, V., Peri, F., Pollicino, S., Ricci, A., Devlin, F., Gasparrini, F., Rompietti, R., Villani, C.
(2005).
Synthesis, Chromatographic Separation, VCD Spectroscopy and Ab Initio DFT Studies of Chiral Thiepane Tetraols. J. Org. Chem.
Vol. 70, pp. 664-669.
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Stephens, P. J., Devlin, F., Besse, P.
(2005).
Conformational Rigidification Via Derivatization Facilitates the Determination of Absolute Configuration Using Chiroptical Spectroscopy: Chiral Alcohols. J. Org. Chem.
Vol. 70, pp. 2980-2993.
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Stephens, P. J., McCann, D., Devlin, F., Flood, T., Butkus, E., Stoncius, S., Cheeseman, J.
(2005).
Determination of Molecular Structure Using Vibrational Circular Dichroism (VCD) Spectroscopy: The Keto-Lactone Product of Baeyer-Villiger Oxidation of (+)-(1R,5S)-Bicyclo[3.3.1]Nonane-2,7-Dione. J. Org. Chem.
Vol. 70, pp. 3903-3913.
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Stephens, P. J., Devlin, F., Bortolini, O.
(2005).
Determination of Absolute Configuration Using Vibrational Circular Dichroism Spectroscopy: Phenyl Glycidic Acid Derivatives Obtained via Asymmetric Epoxidation Using Oxone and a Keto Bile Acid. Tet. Asymm..
Vol. 16, pp. 2653-2663.
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Stephens, P. J., Devlin, F., Besse, P.
(2005).
Are The Absolute Configurations of 2-(1-Hydroxyethyl)-Chromen-4-One and its 6-Bromo Derivative Determined by X-ray Crystallography Correct? A Vibrational Circular Dichroism (VCD) Study of Their Acetate Derivatives. Tet. Asymm..
Vol. 16, pp. 1557-1566.
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Stephens, P. J., Urbanova, M., Devlin, F.
(2005).
Determination of Molecular Structure in Solution Using Vibrational Circular Dichroism Spectroscopy: The Supramolecular Tetramer of 2,2'-Dimethyl-Biphenyl-6,6'-Dicarboxylic Acid. J. Am Chem. Soc..
Vol. 127, pp. 6700-6711.
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Other
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Stephens, P. J.
(2006).
Vibrational Circular Dichroism Spectroscopy: A New Technique for Determining the Structures and Absolute Configurations of Chiral Molecules.
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Stephens, P. J.
(2005).
Vibrational Circular Dichroism Spectroscopy: A New Technique for the Determination of the Structures of Chiral Molecules.
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Stephens, P. J.
(2005).
Vibrational Circular Dichroism Spectroscopy: A New Technique for Determining the Stereochemistry of Chiral Molecules.
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Stephens, P. J.
(2005).
Vibrational Circular Dichroism Spectrsocopy.
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Stephens, P. J. Determination of the Structure of Chiral Molecules Using Ab Initio Vibrational Circular Dichroism Spectroscopy, P.J. Stephens and F.J. Devlin, Chirality, 12, 172-179, 2000.
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Stephens, P. J. Structure, Vibrational Absorption and Circular Dichroism Spectra and Absolute Configuration of Troger's Base, A. Aamouche, F.J. Devlin and P.J. Stephens, J. Am. Chem. Soc., 122, 2346-2354, 2000.
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Honors and Awards
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Guggenheim Fellowship, 1984
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USC Associates Award For Creativity In Research And Scholarship, 1977
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Sloan Research Fellowship, 1968
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Service to the Profession
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Professional Memberships
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American Chemical Society, 09/1967-11/2007
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