The University of Texas at Arlington

                 Dennis S. Marynick

Theoretical/Computational Chemistry
Professor Emeritus

 

 

            Phone:
      (817) 272-3814

             FAX:
      (817) 272-3808

             E-mail:
     dennis@uta.edu
dsm@exchange.uta.edu

Education:

B.Sc. California State University, Los Angeles (1969)

M.A. Harvard University (1971)

Ph.D. Harvard University (1973)

Miller Fellow for Basic Research in Science
University of California, Berkeley (1973-75)

Post Doctoral Fellow
Harvard University (1975-78)

Personal page
 

Awards and Honors:

"Science Teacher of the Year," The University of Texas at Arlington, 1979-80.

Wilfred T. Doherty Award of the American Chemical Society, Dallas-Fort Worth Section, 1988.

University Award for Distinguished Research, The University of Texas at Arlington, 1988.

Jenkins Garrett Professorship, The University of Texas at Arlington, 1996.

 
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Development of Quantum Mechanical Methods for Very Large Molecules

This research involves the applications of various quantum mechanical techniques to a wide variety of problems in inorganic and bioinorganic chemistry. The methods employed include ab initio self-consistent field and density functional calculations for relatively small molecules , and the PRDDO/M approximation, developed in this laboratory, for large molecules. We are particularly interested in the development of molecular orbital methods suitable for the study of extremely large molecules. For instance, PRDDO/M is an approximate ab initio technique which has been applied to a complete protein: cytochrome c. For more information on PRDDO/M, visit the Swiss Center for Scientific Computing.

Organometallic Chemistry

Current work in the area of theoretical organometallic chemistry emphasizes the rigorous calculation of potential energy surfaces for complex reaction mechanisms. Typical examples include pyramidal inversion in transition metal phosphido complexes, potential energy surfaces for fluxional molecules such as (Cp2Ti)2(m-C2S4), and various group migration reactions. Our most recent work in this area includes a very detailed examination of the potential energy surfaces for the migration/insertion reaction in pentacarbonyl(methyl)manganese(I), studies of the structures and spectra of small silver bromide clusters, and studies of the energetics of metal-fullerene binding.

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Biochemical Theory

A new program is now also underway in the area of accurate molecular electrostatic potentials for very large molecules (e.g., enzymes). Utilizing the PESP parametrization of PRDDO/M, we are developing methods which can calculate molecular electrostatic potentials several hundred times faster than ab initio techniques, with little loss in accuracy.         

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Representative Publications

"A New Look at an Old Reaction: The Potential Energy Surface for the Thermal Carbonylation of Mn(CO)5CH3. The Role of Two Energetically Competitive Intermediates on the Reaction Surface, and Comments on the Photo Decarbonylation of Mn(CO)5(COCH3)," A. Derecskei-Kovacs and D. S. Marynick, J. Am. Chem. Soc., 122, 2078-2086 (2000).

"A Theoretical Study of the Molecular and Electronic Structures of Neutral Silver Bromide Clusters (AgBr)n, n = 1-9," H. Zhang, Z. A. Schelly and D. S. Marynick, J. Phys. Chem., 104, 6287-6294 (2000).

"Azido Derivatives of Low Valent Group 14 Elements: Synthesis and Characterization of [(n-Pr)2ATI]GeN3 and [(n-Pr)2ATI]SnN3 Featuring Heterobicyclic 10-p-Electron Ring Systems," A E. Ayers, D. S. Marynick and H. V. R. Dias, Inorg. Chem., 39, 4147-4151 (2000).

"Conformational Preferences of C2X4-Bridge Bimetallic Transition Metal Complexes," L. W. Mire and D. S. Marynick, Inorg. Chem., 39, 5970-5975 (2000).

"Copper and Silver Complexes Containing Organic Azide Ligands: Syntheses, Structures, and Theoretical Investigation of [HB(3,5-(CF3)2Pz)3CuNNN(1-Ad) and [HB(3,5-(CF3)2Pz)3AgN(1-Ad)NN (where Pz = pyrazolyl, and 1-Ad = 1-adamantyl)," H. V. R. Dias, S. A. Polach, S.-K. Goh, E. F. Archibong and D. S. Marynick, Inorg. Chem., 39, 3894-3901 (2000).

"The Ability of Fullerenes to Act as h6 Ligands in Transition Metal Complexes. A Comparative PM3(tm)-Density Functional Theory Study," S. K. Goh and D. S. Marynick, J. Comput. Chem., 22, 1881-1886 (2001).

"A Comparative DFT-MP2 Study of the Creutz-Taube Ion and Related Systems," S. K. Goh, J. Hardesty and D. S. Marynick, J. Molec. Struct. THEOCHEM, 588, 223-226 (2002).

"Methyl Migration in (CH3)Co(CO)4: A Detailed Density Functional Study," S. K. Goh and D. S. Marynick, Organometallics, 21, 2262-2267 (2002).

"Structure and electron detachment energies of Al3P- and Al3P3-," E. F. Archibong, S. K. Goh and D. S. Marynick, J. Phys. Chem. A, 106, 5932-5937 (2002).

“On the Structure and Electron Photodetachment Spectra of Ga3P- and Ga3As-,” E. F. Archibong, A. St-Amant, S. K. Goh, and D. S. Marynick, Chem. Phys. Lett., 361, 411-420 (2002).

 “On the Electronic Structure of AlP3 and AlP3-,”  E. F. Archibong and D. S. Marynick, Chem. Phys. Lett., 361, 214-218 (2002).

“Computational Estimates of the Gas Phase Acidities of Dihydroxybenzoic Acid Radical Cations and their Corresponding Neutral Species,” F. H. Yassin and D. S. Marynick, J. Molec. Struct. THEOCHEM, 629, 223-235 (2003).

“A Computational Study of the Electron Detachment Energies of Al2As2- and Al3As3-,” E. F. Archibong and D. S. Marynick, Molecular Physics, 101, 2785-2792 (2003)

“Electron Spin Resonance Studies of Substituent Effects. 6.  Experimental and Theoretical Studies of Ortho and Substituent-Induced Cis-Trans Isomerization in 1-Phenyl-1,2-Proopanesemidiones,” E. Thomas Strom, D. S. Marynick, and B. S. Snowden, Jr, Arkivoc, xiii, 178-185 (2003).

“Arginine/2,5-Dihydroxybenzoic Acid Clusters: An Experimental and Computational Study of the Gas Phase and Solid State Systems,” G. R. Kinsel, Q. Zhao, J. Narayanasamy, F. H Yassin, H. V. R. Dias, B. Niesner, K. Prater, C. St. Marie, L. Ly and D. S. Marynick, J. Phys. Chem. A, 108, 3153-3161 (2004).

“Density Functional Study of the Molecular Structure of Lead Sulfide Clusters (PbS)n, n = 1-9,"  H. Zeng, Z. A. Schelly, Kaori Ueno-Noto and D. S. Marynick, J. Phys. Chem. A, 109, 1616-1620 (2005).

“Computational Estimates of the Gas-Phase Basicities and Proton Affinities of the Six Isomers of Dihydroxybenzoic Acid,” F. A. Yassin and D. S. Marynick, Molecular Physics, 103, 183-189 (2005).

“A Computational Study of Matrix-Peptide Interactions in MALDI Mass Spectrometry: The Interactions of 2,5- and 3,5-Dihydroxybenzoic Acid with the Tripeptide Valine–Proline-Leucine,” F. H. Yassin and D. S. Marynick, J. Phys. Chem. A, 110, 3820-3825 (2006)..

“A Computational Study of the Thermodynamic Properties of Sinapic and Ferulic Acids and their Corresponding Radical Cations,” F. Yassin and D. S. Marynick, J. Mol. Struct. THEOCHEM, 766, 137-141 (2006).

”Equilibrium Conditions in Laser Desorbed Plumes: Thermodynamic Properties of a-Cyano-4-hydroxycinnamic Acid and Protonation of Amino Acids,” G. R. Kinsel, D.Yao, F. H. Yassin and D. S. Marynick, European J. Mass Spec. 12, 359-67, (2006).

 

 

 

 

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Department of Chemistry and Biochemistry
The University of Texas at Arlington
Arlington, Texas 76019-0065, USA

Phone:  (817) 272-3171

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