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Faculty: Dr. Roger De Kock

Recent Publications

Undergraduate student names appear in bold.

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"Reaction Extrema: Extent of Reaction in General Chemistry" by Jonathon E. Vandezande, Douglas A. Vander Griend and Roger L. DeKock; Journal of Chemical Education, 2013, 90, 1177-1179.

"Atomic size, ionization energy, polarizability, asymptotic behavior, and the Slater-Zener model" by Roger L. DeKock, John R. Strikwerda and Eric X. Yu; Chemical Physical Letters, 2012, 547, 120-126.

"Computational Study of Fluxional Hydride Bridged Binuclear Transition Metal Complexes: Effect of Secondary Bridging Ligands" by Brandon J. Burkhart and Roger L. DeKock; Computational and Theoretical Chemistry, 2012, 994, 1-5.

"Retire Hybrid Atomic Orbitals?" by Roger L. DeKock and John R. Strikwerda; J. Chem. Educ., 2012, 89, 569; (letter).

"Synthesis of a New Class of Beta-Iodo N-Alkenyl 2-Pyridones" by Sarah Z. Tasker, Benjamin M. Brandsen, Keun Ah Ryu, Gregory S. Snapper, Richard J. Staples, Roger L. DeKock and Carolyn E. Anderson; Organic Letters, 2011, 13, 6224-6227.

"Theoretical study of formation of ion pairs in (NH3·HCl)(H2O)6 and (NH3·HF)(H2O)6" by Roger L. DeKock, Benjamin M. Brandsen, and John R. Strikwerda; Theoretical Chemistry Accounts, 2011, 130, 871-881.

"Bond Order and Chemical Properties of BF, CO, and N2" by Ryan J. Martinie, Jarred J. Bultema, Mark N. Vander Wal, Brandon J. Burkhart, Douglas A. Vander Griend and Roger L. DeKock; J. Chem. Educ., 2011, 88, 1094-1097.

"Computational Investigations of Ligand Fluxionality in Fe3(C8H8)3" by Ryan J. Martinie, Brandon J. Burkhart and Roger L. DeKock; Organometallics, 2011, 30, 5196-5201.

"Balancing Redox Equations" by Roger L. DeKock and Benjamin M. Brandsen;
J. Chem. Educ., 2010, 87, 476-477; (letter).

"Chemical Speciation and Calculation of Sports Drink pH" by Roger L. DeKock and Brandon J. Burkhart; J. Chem. Educ., 2010, 87, 677; (letter).

"Ion Pairs or Neutral Molecule Adducts? Cooperativity in Hydrogen Bonding" by Roger L. DeKock, Laura A. Schipper, Stephanie C. Dykhouse, Lee P. Heeringa and Benjamin M. Brandsen; J. Chem. Educ., 2009, 86, 1459-1464.

“Bond Muliplicity in Transition-Metal Complexes: Applications of Two-Electron Valence Indices” by R.L. DeKock, A. Michalak and T. Ziegler, J. Phys. Chem. A, 112, 2008; 7256-7263.

“Possible Side Reactions Due to Water in Emulsion Polymerization by Late Transition Metal Complexes. 1. Water Complexation and Hydrolysis of the Growing Chain” by G.D.W. Anderson, R.L. DeKock, I. Göttker-Schnetmann, I.H. Hristov, S. Mecking and T. Ziegler, Inorg. Chem. 44, 2005; 7806-7818.

"Possible Side Reactions Due to Water in Emulsion Polymerization by Late Transition Metal Complexes II: Deactivation of the Catalyst by a Wacker-Type Reaction" by G.D.W. Anderson, R.L. DeKock, I. Göttker-Schnetmann, I.H. Hristov, S. Mecking and T. Ziegler, Organometallics, 24, 2005; 2679-2687.

"The Electronic Structure and Vibrational Spectrum of trans-HNOO" by W.D. Allen, A.R. Bonner, R.L. DeKock, K. Kowalski, S.A. Kucharski, S.L. Laursen, D.B. Lawson, M.J. McGuire, M. Musial, P. Piecuch, H.F. Schaefer III and S.A. Spronk; J. Phys. Chem., 108, 2004; 2893-2903.

"The Short N–F Bond in N2F+ and How Pauli Repulsion Influences Bond Lengths. Theoretical Study of N2X+, NF3X+, and NH3X+ (X = F, H)" by E.J. Baerends, F.M. Bickelhaupt and R.L. DeKock; J. Am. Chem. Soc., 124, 2002; 1500-1505.

"Response to Potential-Energy-Only Models" by R.L. DeKock and F. Rioux;
J. Chem. Educ
., 79, 2002; 29-30.

"An Instructive Analogy for the Virial Theorem in the H Atom" by R.L. DeKock,
J. Chem. Educ.
, 76, 1999; 605-606.

"The Electronic Structure of Titanacycloalkenes" by R.L. DeKock and D.B. Lawson;
J. Phys. Chem. A, 103, 1999; 1627-1633.

"Metal-Metal Cooperativity Effects in Promoting C–H Bond Cleavage of a Methyl Group by an Adjacent Metal Center" by F.H. Antwi-Nsiah, M. Cowie, R.L. DeKock, K.J. Jalkanen, R. MacDonald, J.G. Pruis and J.R. Torkelson; J. Am. Chem. Soc., 121, 1999; 3666-3683.

"Reaction of NH (X) with Oxygen in a Solid Xenon Matrix: Formation and Infrared Spectrum of Imine Peroxide, HNOO" by R.L. DeKock, J.E. Grace, S.L. Laursen and S.A. Spronk, J. Am. Chem. Soc., 120, 1998; 12583-12594.

"The Crucial Role of Kinetic Energy in Interpreting Ionization Energies" by R.L. DeKock and F. Rioux; J. Chem. Educ., 75, 1998; 537-539.

"A Mechanical Analogue for Chemical Potential, Extent of Reaction and the Gibbs Energy" by R.L. DeKock and S.V. Glass; J. Chem. Educ., 75, 1998; 190-193.

"A Computational Study of M-M Multiple Bonding in Ph2MMPh2n- where M = B or Al, and n = 0, 1, or 2" by R.L. DeKock, E.L. Hamilton, K.J. Jalkanen and J. G. Pruis; Main Group Metal Chemistry, 21, 1998; 219-224.

An invited encyclopedia entry, “Multicenter Bond” by R.L. DeKock, in Macmillan Encyclopedia of Chemistry, Joseph J. Lagowski, Editor in Chief, Macmillan Reference USA, Simon and Schuster Macmillan, New York, 3, 1997; 989-991.

Invited book review of Modelling Molecular Structures by Alan Hinchliffe by R.L. DeKock, J. Molecular Structure (Theochem), 369, 1996; 213-214.

"Tendency of Reaction, Electrochemistry and Units" by R.L. DeKock, J. Chem. Educ., 73, 1996; 955-956.

"Theoretical Study of the Nature of the Bonding in [Cp2M(μ-X)]2, Where M = Zr (X = I, PH2, and NH) and M = Ti (X = Cl)" by E.J. Baerends, L.H. Chen, R.L. DeKock, M.A. Peterson, L.E.L. Reynolds and P. Vernooijs, Organometallics, 12, 1993; 2794-2805.

"Computational Chemistry in the Undergraduate Curriculum"; J. Casanova, R.L. DeKock, J.D. Madura and F. Rioux; Reviews in Computational Chemistry, edited by D. B. Boyd and K. B. Lipkowitz; VCH Publishers, New York, Vol. 4, 1993, 149-228.

"The Electronic Structure and Vibrational Frequencies of CNN and SiNN from Local Density Functional Methods" by R.L. DeKock and D.A. Dixon; J. Chem. Phys., 97, 1992; 1157-1161.

"Theoretical Study of the Linear Versus Bent Geometry for Several MX2 Molecules: MgF2, CaH2, CaF2, CeO2, and YbCl2" by E.J. Baerends, R.L. DeKock, M.A. Peterson, L.K. Timmer and P. Vernooijs; Polyhedron, 9, 1990; 1919-1934.

"Comments upon Correlation of Ionization Energies with a New Electronegativity Scale" by R.L. DeKock, J. Phys. Chem., 94, 1990; 1713-1714.

"The Lithium Superoxide Radical: Symmetry Breaking Phenomena and Potential Energy Surfaces" by W.D. Allen, R.L. DeKock, D.A. Horner, R.B. Remington and H.F. Schaefer III, Chem. Phys., 133, 1989; 11-45.

"The Electronic Structure of the Triplet Sigma States of SiOSi and SiSiO" by R.L. DeKock, H.F. Schaefer III and B.F. Yates; Inorg. Chem., 28, 1989; 1680-1684.

"The Chemistry of μ-dithio-bis-(tricarbonyliron), an Inorganic Mimic of Organic Disulfides 3. Reactions with low Valent Metal Compounds and some Interesting Isolobal Analogies Involving the Products" by M. Cowie, R.L. DeKock, R.S. Henderson, M.K. Gallagher, D. Seyferth and T.R. Wagenmaker; Organometallics, 8, 1988; 119-132.

"The Valence Isoelectronic Molecules CCO, CNN, SiCO, and SiNN in their Triplet Sigma Ground States: Theoretical Predictions of Structures and Infrared Spectra" by R.L. DeKock, R.S. Grev, and H.F. Schaefer III, J. Chem. Phys., 89, 1988; 3016-3027.

"The Three-Center Two-Electron Chemical Bond" by W.B. Bosma and R.L. DeKock; J. Chem. Educ., 65, 1988; 194-197.

"The Chemical Bond" by R.L. DeKock, J. Chem. Educ., 64, 1987; 934-941.

"Structure and Fragmentation of Ag2H+ and Ag2CH3+" by R.L. DeKock, R.D. van Zee , and T. Ziegler, Inorg. Chem., 26, 1987; 563-567.

"Can F2H+ Exist in the Topological Form FHF+?" by R.L. DeKock, R. Dutler, A. Rauk and R.D. van Zee, Inorg. Chem., 25, 1986; 3329-3330.

"Ultraviolet Photoelectron Spectra of Square-Planar Complexes of Nickel Triad Metals. 3. He I and He II Spectra of trans-[(Pet3)2MXY] (M = Pd, Pt; X = Y = C/C-H, C/C-CH3, C/N; X = Cl, Y = C/N) and Hartree-Fock-Slater Calculations on Model Compounds" by D.M. Grove, R. Hengelmolen, J.N. Louwen and A. Oskam, Organometallics, 3, 1984; 908-918.

"Electronic Structure and Bonding of Hg(CH3)2, Hg(CN)2, Hg(CH3)(CN), Hg(CCCH3)2, and Au(PMe3)(CH3)" by E.J. Baerends, P.M. Boerrigter, R.L. DeKock and R. Hengel-molen, J. Am. Chem. Soc., 106, 1984; 3387-3396.

"On the Nature of the First Excited States of the Uranyl Ion" by E.J. Baerends, P.M. Boerrigter, R.L. DeKock and J.G. Snijders, Chem. Phys. Lett., 105, 1984; 308-316.

"The Nature of the LUMO in Fe2(CO)6S2 and the Bonding in Fe2(CO)6S22-" by E.J. Baerends, R.L. DeKock and R. Hengelmolen, Organometallics, 3, 1984; 289-292.

"Substituent Effects in Cluster Species. 4. Ultraviolet-Photoelectron Spectroscopic and Molecular Orbital Studies of Carbyne Complexes of Multinuclear Cobalt Carbonyls" by R.L. DeKock, P. Deshmukh, T.K. Dutta, T.P. Fehlner, C.E. Housecroft, and J.L-S. Hwang, Organometallics, 2, 1983; 1108-1116.

"MNDO Studies of Proton Affinity as a Probe of Electronic Structure. 2. Boranes and Carboranes" by R.L. DeKock and C.P. Jasperse, Inorg. Chem., 22, 1983; 3843-3848.

"MNDO Studies of Proton Affinity as a Probe of Electronic Structure. 1. General Overview" by R.L. DeKock and C.P. Jasperse, Inorg. Chem., 22, 1983; 3839-3843.

"Fe-Fe Bonding in Fe2(CO)6S2?" by E.J. Baerends, R.L. DeKock and A. Oskam, Inorg. Chem., 22, 1983; 4158-4159.

"On the Structures of H+(CO)5 and H+(N2)5" by R.L. DeKock and C.P. Jasperse, J. Mol. Structure, 105, 1983; 231-232.

"Quantum Chemical Calculations on the Structure of (Cl2F)+ and Related Molecules" by J.H. Bieda, D.T. Dao, R.L. DeKock, C.P. Jasperse and J.F. Liebman, J. Fluorine Chem., 22, 1983; 575-584.

"MNDO Study of the Proton Affinity of Fluorinated Formaldehydes and Acetones" by R.L. DeKock, C.P. Jasperse and M.S. Konings, J. Mol. Structure, 94, 1983; 343-350.

"UV Photoelectron Spectra and Electronic Structure of (η 5-C5H5)(CO)2FeB2H5. Comparison of the Fe-B Bonding with the Fe-C Bonding in (CO)4FeC2H4" by R.L. DeKock, P. Deshmukh, T.P. Fehlner, C.E. Housecroft, J.S. Plotkin, and S.G. Shore, J. Am. Chem. Soc., 105, 1983; 815-822.

"Calculations on the Orientation of the CH Fragment in Co3(CO)93-CH)"; Implications for Metal Surfaces by R.L. DeKock and T.P. Fehlner, Surface Science, 119, 1982; 391-398.

"On the Validity of the Isolobal Principle: Pentaborane(9) and its Ferraborane Derivatives" by R.L. DeKock and T.P. Fehlner, Polyhedron, 6, 1982; 521-523.

"Effects of Bridging Hydrogens on Metal-Metal Bonds. 2. UV Photoelectron and UV-Visible Spectra and Quantum-Chemical Calculations for Fe33-CCH3) and Co3(CO)93-CCH3)" by R.L. DeKock, T.P. Fehlner and K.S. Wong; Inorg. Chem., 21, 1982; 3203-3209.

"Incorporation of Unsaturated Hydrocarbons into a Borane Cage. A Model for the Irreversible Adsorption of Alkynes" by R.L. DeKock, T.P. Fehlner, C.E. Housecroft, T.V. Lubben, and K. Wade, Inorg. Chem., 21, 1982; 25-30.

"Electronic Structure and Molecular Topology of Boron and Aluminum Suboxides" by M.R. Barbachyn and R.L. DeKock; J. Inorg. Nucl. Chem., 43, 1981; 2645-2647.

"Electronic Structure of Diiron Ferraboranes" by E.L. Andersen, R.L. DeKock and T.P. Fehlner, Inorg. Chem., 20, 1981; 3291-3298.

"Quantum-Chemical Studies of the Interaction between Hydrogen Fluoride and Cyanide" by D.S. Caswell and R.L. DeKock; J. Phys. Chem., 85, 1981; 2639-2642.

"Nature of the Highest Occupied Molecular Orbital in R2C2CO2(CO)6" by R.L. DeKock, T.P. Fehlner, J. Hwang and T.V. Lubben; Inorg. Chem., 20, 1981; 1627-1628.

"Substituent Effects in Cluster Species.3. Structural Consequences of Intercage B Interactions in the Dimer and Trimer of 1,5-C2B3H5" by E.L. Andersen, R.L. DeKock, and T.P. Fehlner, J. Am. Chem. Soc., 102, 1980; 2644-2650.

"Structure of the Tricyano Ion"; D.S. Caswell and R.L. DeKock; Inorg. Chim. Acta, 37, 1979; L469-L470.

"Proton Affinity, Ionization Energy, and the Nature of Frontier Orbital Electron Density" by M.R. Barbachyn and R.L. DeKock; J. Am. Chem. Soc., 101, 1979; 6516-6519.

"The Symmetry of Atomic States and Atomic Orbitals" by R.L. DeKock, A.J. Kromminga and T.S. Zwier, J. Chem. Educ. 56, 1979; 510-511.

"Ultraviolet Photoelectron Spectroscoopy of Inorganic Molecules" by R.L. DeKock, Electron Spectroscopy. Theory, Techniques, and Applications, 1, 1977; 293-353.

"Gas-Phase Reaction of Ammonia with Thionyl Chloride" by R.L. DeKock and M.S. Haddad, Inorg. Chem., 16, 1977; 216-217.

"Ultraviolet Photoelectron Spectra of Thiazyl Chloride" by R.L. DeKock, D.R. Lloyd, P.J. Roberts and M.A. Shehfeh, J.C.S. Faraday II, 1976; 807-813.

"Stability of Zerovalent Compounds in the Nickel Triad. Interplay of Ionization Potential and Electron Affinity" by R.L. DeKock, Inorg. Chim. Acta, 19, 1976; L27-L28.

"Proton Affinity and the Frontier Orbital Concept. Predictions and Pitfalls" by R.L. DeKock, J. Am. Chem. Soc., 97, 1975; 5592-5593.

"Correlation of Electronic States of the Positive Ions of Xenon Tetrafluoride, Xenon Oxide Tetrafluoride, and Iodine Pentafluoride" by R.L. DeKock, J. Electron Spectr. and Related Phenomena, 4, 1974; 155-161.

"Some Comments on a “Breakdown” in Koopmans’ Theorem" by R. L. DeKock, Chem. Phys. Lett., 27, 1974; 297-299.

"Vacuum Ultraviolet Photoelectron Spectroscopy of Inorganic Molecules" by R.L. DeKock and D.R. Lloyd, Advances in Inorg. Chem. and Radiochem., 16, 1974; 65-107.

"HeII Photoelectron Spectra of XeF2 and KrF2" by R.L. DeKock, J. Chem. Phys., 58, 1973; 1267-1268.

"The HeI Photoelectron Spectrum of Sulphur Trioxide" by R.L. DeKock and D.R. Lloyd, J. Chem. Soc., 1973; 526-529.

"Photoelectron Spectra of Halides Part 6. The Spectra of SF5Cl, BrF5 and IF5" by R.L. DeKock, B.R. Higginson, and D.R. Lloyd, Faraday Disc. Chem. Soc., 54, 1972; 84-92.

"Photoelectron Spectra of Halides V. Experimental and Theoretical Study of the Electronic Structures of ClF. ClF3, BrF and BrF3" by R.L. DeKock, B.R. Higginson, and D.R. Lloyd, Mol. Phys., 24, 1972; 1059-1072.

"Photoelectron Spectroscopy and ab initio LCAO MO SCF Calculations on Thiazyl Fluoride" by A. Breeze, G.A.D. Collins, D.W.J. Cruickshank, R.L. DeKock and D.R. Lloyd, Chem. Phys. Lett., 14, 1972; 525-527.

"Experimental and Theoretical Study of the Electronic Structures of Sulphuryl Fluoride and Perchloryl Fluoride" by R.L. DeKock and D.R. Lloyd, Proc. R. Soc. Lond. A., 328, 1972; 401-411.

"Intramolecular Environmental Effects on the Bonding in Transition Metal-Pentacyanonitrosyl Complexes" by R.L. DeKock and R.F. Fenske, Inorg. Chem., 11, 1972; 437-444.

"C2O, CN2, and C3O Molecules" by R.L. DeKock and W. Weltner, Jr., J. Am. Chem. Soc., 93, 1971; 7106-7107.

"Spectroscopy of Carbon Molecules, IV." by R.L. DeKock, K.R. Thompson and W. Weltner, Jr., J. Am. Chem. Soc., 93, 1971; 4688-4695.

"Preparation and Identification of Intermediate Carbonyls of Nickel and Tantalum by Matrix Isolation" by R.L. DeKock, Inorg. Chem., 10, 1971; 1205-1211.

"Spectroscopy of Rare Earth Oxide Molecules in Inert Matrices at 4 K" by R.L. DeKock and W. Weltner, Jr., J. Phys. Chem., 75, 1971; 514-525.

"Intramolecular Environmental Effects on the Bonding of Cyanide and Carbonyl" by R.L. DeKock, R.F. Fenske and A.C. Sarapu, Inorg. Chem., 10, 1971; 38-43.

"Electronic Structure and Bonding in Manganese Pentacarbonyl Halides and Hydride" by R.L. DeKock and R.F. Fenske, Inorg. Chem., 9, 1970; 1053-1060.

"A Comparison of Carbon Monoxide and Nitrogen as Ligands in Transition Metal Complexes" by K.G. Caulton, R.L. DeKock, and R.F. Fenske, J. Am. Chem. Soc., 92, 1970; 515-518.

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