Bayse Publications


C.A. Bayse and J.L. Brumaghim, eds. Biochalcogen Chemistry:  The Biological Chemistry of Sulfur, Selenium and Tellurium. ACS Symposium Series.  Volume 1152. 2013.

Peer-reviewed journal articles:

56. S. Antony and C.A. Bayse. 'Density functional theory study of the attack of ebselen on a zinc finger model.' Inorganic Chemistry. 52 (2013) 13803-13805. link

55. C.A. Bayse. 'Modeling of mechanisms of selenium bioactivity using density functional theory.' ACS Symposium Series. 1152 (2013), 179-200.'

54.  K. Martin, C.A. Bayse and J.L. Brumaghim. 'Oxidation of biologically relevant chalcogenones and their Cu(I) complexes: Insights into selenium and sulfur antioxidant activity.' Inorganic Chemistry. 52 (2013), 11685-11687. link

53.     C.A. Bayse and K.N. Ortwine. ‘Modeling the glutathione peroxidase-like activity of a cyclic seleninate by DFT and solvent-assisted proton exchange.’  European Journal of Inorganic Chemistry.  (2013) 3680-3688.

52.      P.B. Lutz and C.A. Bayse.  ‘Orbital-based insights into parallel-displaced and twisted conformations in p-p interactions’  Physical Chemistry Chemical Physics.  15 (2013) 9397-9406. link

51.     C.A. Bayse, S.M. Whitty and S. Antony ‘Oxidation of zinc-sulfur centers by reducible organoselenium compounds:  A review and bonding perspective.’ (invited) Current Chemical Biology7 (2013) 57-64.

50.     P.O. Atolagbe, K.N. Taylor, S.E. Wood, A.L. Rheingold, L.K. Harper, C.A. Bayse and T.J. Brunker.  ‘Ruthenium(II) dichloride complexes of chiral, tetradentate aminosulfoxide ligands: Stereoisomerism and redox-induced linkage isomerism.’ Inorganic Chemistry.  52 (2013) 1170-1172. link

49.     Q.A. de Paula, S.D. Tsotsoros, Y. Qu, C.A. Bayse and N.P. Farrell.  ‘Platinum-nucleobase PtN4 complexes as chemotypes for selective peptide reactions with biomolecules.’ Inorganica Chimica Acta. 393 (2012) 222-229.

48.     J.P. Safko, J.E. Kuperstock, S.M. McCullough, A.M. Noviello, X. Li, J.P. Killarny, C. Murphy, H.H. Patterson, C.A. Bayse and P.D. Pike.  ‘Network formation and photoluminescence in copper(I) halide complexes with substituted piperazine ligands.’ Dalton Transactions41 (2012) 11663-11674.

47.    H.D. Arman, E.R. Rafferty, C.A. Bayse and W.T. Pennington.  ‘’Selenium···iodine halogen bonding and phenyl embraces:  Co-crystals of triphenylphosphine selenide with organoiodides.’  Crystal Growth & Design12 (2012) 4315-4323.

46.  S. Antony and C.A. Bayse.  ‘Modeling the mechanism of the glutathione peroxidase mimic ebselen.’ Inorganic Chemistry50 (2011) 12075-12084. link

45.    C.A. Bayse and A. Pavlou.  ‘The relationship between Se···N,O bond strength and the activity of glutathione peroxidase mimics:  A DFT study incorporating solvent-assisted proton exchange (SAPE).’ Organic & Biomolecular Chemistry.  9 (2011) 8006-8015.

44.    H.C. Wang, M. Riahi, J. Pothen, C.A. Bayse, P. Riggs-Gelasco, J.L. Brumaghim.  ‘Interactions of Cu(I) with selenium-containing amino acids determined by NMR, XAS and DFT studies.’ Inorganic Chemistry. 50 (2011) 10893-10900. link

43.    C.A. Bayse, J.L. Ming, K.M. Miller, S.M. McCollough and R.D. Pike. ‘Photoluminescence of silver(I) and gold(I) cyanide 1D coordination polymers.’ Inorganica Chimica Acta. 375 (2011) 47-52.

42.    C.A. Bayse.  ‘Transition states for cysteine redox processes modeled by DFT and solvent-assisted proton exchange.’ Organic & Biomolecular Chemistry.  9 (2011) 4748-4751.

41.    D. Holmes, R.L. Luck, J.S. Maass, M. Zeller and C.A. Bayse. 'Syntheses, 95Mo NMR spectroscopy and structures of distorted cubic Mo43-O)42-O2P(CH2C6H5)2)4O4 and the open mixed-valent cluster, Mo43-O)22-O2P(CH2C6H5)2)6O6.’ Journal of Cluster Science.  22 (2011) 193-210.

40.    M.M. Kimani, C.A. Bayse and J.L. Brumaghim. 'Synthesis, characterization, and DFT studies of thione and selone Cu(I) complexes with variable coordination geometries.' Dalton Transactions. 40 (2011) 3711-3723.

39.    M.D. Dembo, L.E. Dunaway, J.S. Jones, E.A. Lepekhina, S.M. McCullough, J.L. Ming, X. Li, F. Baril-Robert, H.H. Patterson, C.A. Bayse and R.D. Pike. 'Structure and luminescence of copper(I) cyanide-amine and -sulfide networks.' Inorganica Chimica Acta. 364 (2010) 102-114.

38.    C.A. Bayse and E.R. Rafferty. 'Is halogen bonding the basis for iodothyronine deiodinase activity?' Inorganic Chemistry. 49 (2010) 5365-5367. link

37.  C.A. Bayse. 'Model mechanisms of sulfhydryl oxidation by methyl- and benzeneseleninic acids, inhibitors of zinc-finger transcription factors.'  Journal of Inorganic Biochemistry. 104 (2010) 1-8.

36.  S. Antony and C.A. Bayse. 'Theoretical studies of active site models on the tungstoenzyme acetylene hydratase.'  Organometallics. 28 (2009) 4938-4944.

35.  C.A. Bayse and S. Antonu.  'Theoretical studies of the [2,3]-sigmatropic rearrangements of selenoxides and selenimides.'  Molecules. (invited)  14 (2009) 3229-3236.

34.  C.A. Bayse and S. Antony.  ‘Modeling the oxidation of glutathione peroxidase mimics using explicit solvent networks.’  Journal of Physical Chemistry A113 (2009) 5780-5785.

33.  C.A. Bayse. ‘Density-functional theory models of xanthine oxidoreductase activity: comparison of substrate tautomerization and protonation.’  Dalton Transactions. (2009) 2306-2314.

32.  C.A. Bayse, T.P. Brewster and R.D. Pike.  ‘Photoluminescence of 1-D copper(I) cyanide chains:  A theoretical description.’  Inorganic Chemistry. 48 (2009) 174-182. link

31.  A.I. Anzellotti, C.A. Bayse and N.P. Farrell.  ‘Effects of nucleobase metallation on frontier molecular orbitals:  Potential implications for p-stacking interactions with tryptophan.’  Inorganic Chemistry.  47 (2008) 10425-10431. link

30.  J. Sanderson and C.A. Bayse.  ‘The Lewis acidity of bismuth(III) halides:  A DFT analysis.’  Tetrahedron64 (2008) 7685-7689.

29.  A. Jimtaisong, L. Feng, S. Sreehari, C.A. Bayse and R.L. Luck.  ‘Rational synthesis of molybdenum(V) tetramers consisting of [Mo2O4]2+ dimers held together by bridging phosphinate ligands and the tungsten(VI) dimer [(CH3O)­­­2(O)W(m-O)(m-O2PPh2)2W(O)(CH3O)2]:  Structural and theoretical considerations.’  Journal of Cluster Science19 (2008) 181-195.

28.  C.A. Bayse and S. Antony.  ‘Molecular modeling of bioactive selenium compounds.’ Main Group Chemistry.  (special issue)  6 (2007) 185-200.

27.  J.J. Schroden, H.F. Davis and C.A. Bayse. ‘Experimental and theoretical studies of the reactions of Y (a2D) + H2CO and Y (a2D) +CH3CHO.’ Journal of Physical Chemistry A111 (2007) 11421-11429.

26.  C.A. Bayse.  ‘A DFT study of the glutathione peroxidase-like activity of phenylselenol incorporating solvent-assisted proton exchange.’  Journal of Physical Chemistry A. 111 (2007) 9070-9075.

25.  C.A. Bayse and K.N. Ortwine.  ‘Calculation of Photoelectron Spectra of Molybdenum and Tungsten Complexes using Green’s Functions Methods.’  Journal of Physical Chemistry A. 111 (2007) 7841-7847.

24.  C.A. Bayse and B.D. Allison.  ‘Activation energies of selenoxide elimination from Se-substituted selenocysteine.’  Journal of Molecular Modeling13 (2007) 47-53.

23.  C.A. Bayse.  ‘Theoretical characterization of the “very rapid” Mo(V) species generated in the oxidation of xanthine oxidase.’ Inorganic Chemistry.  45 (2006) 2199-2202. link

22.  J.A. Ritchey, B.M. Davis, P.A. Pleban and C.A. Bayse. ‘Experimental and Theoretical Evidence for Cyclic Selenurane Formation During Selenomethionine Oxidation.’  Organic and Biomolecular Chemistry.  3 (2005) 4337-4342.

21.  C.A. Bayse.  ‘Considerations for Reliable Calculation of 77Se Chemical Shifts.’  Journal of Chemical Theory and Computation1 (2005) 1119-1127.

20.  C.A. Bayse, A. Jimtaisong, A.K. Kandalam, R.L. Luck, R. Pandey and M.A. Stevens.  ‘Structure of MoO(O­2)2(H2O)(hmpa), hmpa = hexamethylphosphoramide Assessed by Crystallographic and Theoretical Means.’  Journal of Molecular Structure754 (2005) 96-99.

19.  C.A. Bayse, R.A. Baker and K.N. Ortwine.  ‘Relative Strengths of Se∙∙∙N,O Interactions:  Implications for Glutathione Peroxidase Activity.’  Inorganica Chimica Acta358 (2005) 3849-3854.

18.  C.A. Bayse.  ‘The Theoretical 77Se Chemical Shift as a Probe of the Selenium State in Selenoproteins and Their Mimics.’  Inorganic Chemistry43 (2004) 1208-1210. link

17.  C.A. Bayse, B.K. Carpenter and J.T. Wilmot.  ‘Room-temperature Reductive Dialkylation of Diethyl Naphthalenedicarboxylate.’  Synthetic Communications.  32 (2002) 2705-2709.

16.  C.A. Bayse.  ‘Theoretical Study of the Reaction of Yttrium Atoms with Formaldehyde.’  Journal of Physical Chemistry A.  106 (2002) 4226-4229. 

15.  C.A. Bayse, B.K. Carpenter and R.L.Luck.  ‘meso-1,2-Bis(methylazo)-1,2-diphenylethane.’ Acta Cryst. C57 (2001) 1429-1430.

14.  C.A. Bayse, R.L. Luck and E.J. Schelter.  ‘Synthesis and Characterization of ReCl(H2)(AsMePh2)4, a Classical Hydride Complex: Re-examination of ReCl(H2)(PMePh2)4 and Theoretical Calculations on Model Compounds.’  Inorganic Chemistry.  40 (2001) 3463-3467.

13.  C.A. Bayse.  ‘Interaction of Dihydrogen with Gold (I) Hydride:  Prospects for Matrix-isolation Studies.’  Journal of Physical Chemistry A.  105 (2001) 5902-5905.

12.  B.K. Bluhm, S.J. Shields, C.A. Bayse, M.B. Hall and D.H. Russell.  ‘Determination of Copper Binding Site in Peptides Containing Basic Residues:  A Combined Experimental and Theoretical Study.’ International Journal of Mass Spectrometry, 204 (2001) 31-46.

11.  C.A. Bayse and M.B. Hall.  ‘Prediction of the Geometries of Simple Transition Metal Polyhydride Complexes by Symmetry Analysis.’ Journal of the American Chemical Society, 121 (1999) 1348-1358.

10.  S. Niu, D.L. Strout, S. Zaric, C.A. Bayse and M.B. Hall.  ‘Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms.  13.  Methane, Ethane, Ethylene, and Acetylene Activation and Insertion at a Cationic Iridium Center.’ ACS Symposium Series (Transition States for Catalysis, eds. D.G. Truhlar and K. Morokuma), 721 (1998) 138-150.

9 .  S. Niu, S. Zaric, C.A. Bayse, D.L. Strout and M.B. Hall.  ‘Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms.  14.  b-Hydrogen Transfer and Alkene/Alkyne Insertion at a Cationic Iridium Center.’ Organometallics, 17 (1998) 5139-5147.

8.  C.A. Bayse and M.B. Hall.  ‘Transition Metal Polyhydride Complexes.  9.  The Importance of σ- and p-Effects on the Directionality of the H-M-H Bond Angle in Tantalum Dihydride Systems.’ Organometallics, 17 (1998) 4861-4868.

7.  C.A. Bayse, M.B. Hall, B. Pleune and R. Poli.  ‘Experimental and Theoretical Study of d0 Nonclassical Polyhydride Complexes of Molybdenum and Tungsten.’ Organometallics, 17 (1998) 4309-4315.

6.  M. Couty, C.A. Bayse and M.B. Hall.  ‘Extremely Localized Molecular Orbitals (ELMO):  A Non-Orthogonal Hartree-Fock Method for Truly Large Systems.’ Theoretical Chemistry Accounts, 97 (1997) 96-109.

5. C.A. Bayse and M.B. Hall.  ‘Pseudo Second-Order Jahn-Teller Effects and Symmetry Considerations in Transition Metal Polyhydride Complexes.’ Inorganica Chimica Acta, 259 (1997) 179-184.

4.  F. Abugidieri, J.C. Fettinger, B. Pleune, R. Poli, C.A. Bayse and M.B. Hall.  ‘Synthesis, Structure, and Hydride-Deuteride Exchange Studies on CpMoH3(PMe2Ph)2, and Theoretical Studies of the CpMoH3(PMe3)2 Model.’ Organometallics, 16 (1997) 1179-1185.

3.  C.A. Bayse, M. Couty and M.B. Hall.  ‘Transition Metal Polyhydride Complexes.  8.  Pentahydrido(cyclopentadienyl)osmium(VI).’ Journal of the American Chemical Society, 118 (1996) 8916-8919.

2.  M. Couty, C.A. Bayse, R. Jimenez-Cataño and M.B. Hall. ‘The Controversial Exothermicity of the Oxidative-addition of Methane to Cyclopentadienyl Rhodium Carbonyl.’ Journal of Physical Chemistry, 100 (1996) 13976-13978.

1.  D. K. Taylor, I. Bytheway, D.H.R. Barton, C.A. Bayse and M.B. Hall.  ‘Toward the Generation of NO in Biological Systems.  Theoretical Studies of the N2O2 Grouping.’ Journal of Organic Chemistry, 60 (1995) 435-444.