Dr. Dixon's Publication List: 1995-2000

Choose another time period: 2005-present | 2001-2004 | 1991-1994 | 1986-1990 | 1972-1985

227. "The nido-Pb₉₄ ^- and the Jahn-Teller Distorted closo-Pb₉₃^- Zintl Anions: Syntheses, X-ray Structures, and Theoretical Studies." Campbell, J.; Dixon, D. A.; Mercier, H. P. A.; Schrobilgen, G. J. Inorg. Chem. 34, 5798-809 (1995).

228. "An excursion into phosphorus-fluoride chemistry, N(CH₃)₄PF₄, [POF₂]^- and M⁺HPF₅." Christe, K. O.; Wilson, W. W.; Mercier, H. P. A.; Sanders, J. C. P.; Schrobilgen, G. J.; Dixon, D. A. J. Fluorine Chem. 71, 205 (1995).

229. "On the Structure of the [XeOF₅]^- Anion and of Heptacoordinated Complex Fluorides Containing One or Two Highly Repulsive Ligands or Sterically Active Free Valence Electron Pairs." Christe, K. O.; Dixon, D. A.; Sanders, J. C. P.; Schrobilgen, G. J.; Tsai, S. S.; Wilson, W. W. Inorg. Chem. 34, 1868-74 (1995).

230. "Bond energies in organofluorine systems: applications to Teflon and fullerenes." Dixon, D. A.; Smart, B. E.; Krusic, P. J.; Matsuzawa, N. J. Fluorine Chem. 72, 209-14 (1995).

231. "Prediction of the fundamental vibrational frequencies for C60 by local density functional theory." Dixon, D. A.; Chase, B. E.; Fitzgerald, G.; Matsuzawa, N. J. Phys. Chem. 99, 4486-9 (1995).

232. "On the proposed existence of a ketene derived from carbon monoxide and 1,3-di-1-adamantylimidazol-2-ylidene." Dixon, D. A.; Arduengo, A. J., III; Dobbs, K. D.; Khasnis, D. V. Tetrahedron Lett. 36, 645-8 (1995).

233. "Nature of the highest occupied molecular orbitals of trans- and cis-bicyclo[4.1.0]hept-3-enes." Gassman, P. G.; Mlinaric-Majerski, K.; Kovac, B.; Chen, H.; Dixon, D. A. J. Phys. Org. Chem. 8, 149-58 (1995).

234. "Theoretical Studies of Dihydroxybuckminsterfullerene, C₆₀(OH)₂." Matsuzawa, N.; Ata, M.; Dixon, D. A. J. Phys. Chem. 99, 9717-23 (1995).

235. "Density functional theory prediction of the second-order hyperpolarizability of metalloporphines." Matsuzawa, N.; Ata, M.; Dixon, D. A. J. Phys. Chem. 99, 7698-706 (1995).

236. "Density functional theory predictions of the nonlinear optical properties of molecules." Matsuzawa, N.; Dixon, D. A. Synthetic Metals 71, 1667-60 (1995).

237. "Theoretical Prediction of the Structures and Stabilities of Azidamines." Michels, H. H.; Montgomery, J. A., Jr.; Christe, K. O.; Dixon, D. A. J. Phys. Chem. 99, 187-94 (1995).

238. "Addition of Aryl and Fluoroalkyl Radicals to Fullerene C70: ESR Detection of Five Regioisomeric Adducts and Density Functional Calculations." Borghi, R.; Lunazzi, L.; Placucci, G.; Krusic, P. J.; Dixon, D. A.; Matsuzawa, N.; Ata, M. J. Am. Chem. Soc. 118, 7608-7617 (1996).

239. "The Osmium(VIII) Oxo Fluoro Cations OsO₂F₃⁺ and F(cis-OsO₂F₃)₂⁺: Syntheses, Characterization by ¹⁹F NMR Spectroscopy and Raman Spectroscopy, X-ray Crystal Structure of F(cis-OsO₂F₃)₂⁺Sb₂F₁₁ ^-, and Density Functional Theory Calculations of OsO₂F₃⁺, ReO₂F₃, and F(cis-OsO₂F₃)₂⁺." Casteel, W. J., Jr.; Dixon, D. A.; Mercier, H. P. A.; Schrobilgen, G. J. Inorg. Chem. 35, 4310-4322 (1996).

240. "Reliable Reaction Enthalpies for Neutral Amide Hydrolysis and the Heat of Formation for Formamide." Dobbs, K. D.; Dixon, D. A. J. Phys. Chem. 100, 3965-73 (1996).

241. "Hydrogen Bond Energy of the Water Dimer." Feyereisen, M. W.; Feller, D.; Dixon, D. A. J. Phys. Chem. 100, 2993-7 (1996).

242. "Fluoroolefin condensation catalyzed by aluminum chlorofluoride." Krespan, C. G.; Dixon, D. A. J. Fluorine Chem. 77, 117-126 (1996).

243. "Ab Initio Calculations and Three Different Applications of Unimolecular Rate Theory for the Dissociations of CCl₄, CFCl₃, CF₂Cl₂, and CF₃Cl." Kumaran, S. S.; Su, M. C.; Lim, K. P.; Michael, J. V.; Wagner, A. F.; Harding, L. B.; Dixon, D. A. J. Phys. Chem. 100, 7541-9 (1996).

244. "First principle analysis of the catalytic reaction pathways in the synthesis of vinyl acetate." Neurock, M.; Provine, W. D.; Dixon, D. A.; Coulston, G. W.; Lerou, J. J.; van Santen, R. A. Chem. Eng. Sci. 51, 1691-1699 (1996).

245. "Mass transport through defected bentonite plugs." Oscarson, D. W.; Dixon, D. A.; Hume, H. B. Appl. Clay Sci. 11, 127-142 (1996).

246. "Thermal Decomposition of CF₂HCl." Su, M. C.; Kumaran, S. S.; Lim, K. P.; Michael, J. V.; Wagner, A. F.; Dixon, D. A.; Kiefer, J. H.; DiFelice, J. J. Phys. Chem. 100, 15827-15833 (1996).

247. "Tetrafluorophosphate Anion." Christe, K. O.; Dixon, D. A.; Schrobilgen, G. J.; Wilson, W. W. J. Am. Chem. Soc. 119, 3918-3928 (1997).

248. "Accurate Calculations of the Electron Affinity and Ionization Potential of the Methyl Radical." Dixon, D. A.; Feller, D.; Peterson, K. A. J. Phys. Chem. A 101, 9405-9409 (1997).

249. "Suggested Correlation between the Visible Photoluminescence and the Fourier Transform Infrared Spectrum of a Porous Silicon Surface." Gole, J. L.; Dixon, D. A. J. Phys. Chem. B 101, 8096-8100 (1997).

250. "Origin of porous silicon photoluminescence: Evidence for a surface bound oxyhydride-like emitter." Gole, J. L.; Dudel, F. P.; Grantier, D.; Dixon, D. A. Phys. Rev. B: Condens. Matter 56, 2137-2153 (1997).

251. "Experiments and Theory on the Thermal Decomposition of CHCl₃ and the Reactions of CCl₂." Kumaran, S. S.; Su, M. C.; Lim, K. P.; Michael, J. V.; Klippenstein, S. J.; DiFelice, J.; Mudipalli, P. S.; Kiefer, J. H.; Dixon, D. A.; Peterson, K. A. J. Phys. Chem. A 101, 8653-8661 (1997).

252. "Density functional theory predictions of second-order hyperpolarizabilities of metallocenes." Matsuzawa, N.; Seto, J. e.; Dixon, D. A. J. Phys. Chem. A 101, 9391-9398 (1997).

253. "Trigonal Bipyramidal M₂Ch₃₂^- (M = Sn, Pb; Ch = S, Se, Te) and TlMTe₃₃^- Anions: Multinuclear Magnetic Resonance, Raman Spectroscopic, and Theoretical Studies, and the X-ray Crystal Structures of (2,2,2-crypt-K⁺)3TlPbTe₃₃ ^-·2en and (2,2,2-crypt-K⁺)2Pb₂Ch₃₂^-·0.5en (Ch = S, Se)." Borrmann, H.; Campbell, J.; Dixon, D. A.; Mercier, H. P. A.; Pirani, A. M.; Schrobilgen, G. J. Inorg. Chem. 37, 6656-6674 (1998).

254. "Tl₂Ch₂₂^- (Ch = Se and/or Te) Anions: X-ray Crystal Structures and Raman Spectra of (2,2,2-crypt-K⁺)2Tl₂Se₂₂^- and (2,2,2-crypt-K⁺)2Tl₂Te₂₂^- and Solution ⁷⁷Se, ²⁰³Tl, and ²⁰⁵Tl NMR Spectroscopic and Theoretical Studies of Tl₂Ch₂₂^-, In₂Se₂₂^-, and In₂Te₂₂." Borrmann, H.; Campbell, J.; Dixon, D. A.; Mercier, H. P. A.; Pirani, A. M.; Schrobilgen, G. J. Inorg. Chem. 37, 1929-1943 (1998).

255. "Lewis-Acid Properties of Technetium(VII) Dioxide Trifluoride, TcO₂F₃: Characterization by ¹⁹F, ¹⁷O, and ⁹⁹Tc NMR Spectroscopy and Raman Spectroscopy, Density Functional Theory Calculations of TcO₂F₃, M⁺TcO₂F₄^- [M = Li, Cs, N(CH₃)₄], and TcO₂F₃·CH₃CN, and X-ray Crystal Structure of Li⁺TcO₂F₄." Casteel, W. J., Jr.; Dixon, D. A.; LeBlond, N.; Mercier, H. P. A.; Schrobilgen, G. J. Inorg. Chem. 37, 340-353 (1998).

256. "Pentagonal Planar AX₅ Species: Synthesis and Characterization of the Iodine(III) Pentafluoride Dianion, IF₅^2-." Christe, K. O.; Wilson, W. W.; Drake, G. W.; Dixon, D. A.; Boatz, J. A.; Gnann, R. Z. J. Am. Chem. Soc. 120, 4711-4716 (1998).

257. "Heats of Formation of CF₂, FCO, and CF₂O." Dixon, D. A.; Feller, D. J. Phys. Chem. A 102, 8209-8216 (1998).

258. "Seven-Coordinated Pnicogens. Synthesis and Characterization of the SbF₇^2- and BiF₇^2- Dianions and a Theoretical Study of the AsF72- Dianion." Drake, G. W.; Dixon, D. A.; Sheehy, J. A.; Boatz, J. A.; Christe, K. O. J. Am. Chem. Soc. 120, 8392-8400 (1998).

259. "Heats of Formation of Simple Boron Compounds." Feller, D.; Dixon, D. A.; Peterson, K. A. J. Phys. Chem. A 102, 7053-7059 (1998).

260. "The hydrolysis and carbonate complexation of strontium and calcium in aqueous solution. Use of molecular modeling calculations in the development of aqueous thermodynamic models." Felmy, A. R.; Dixon, D. A.; Rustad, J. R.; Mason, M. J.; Onishi, L. M. J. Chem. Thermodyn. 30, 1103-1120 (1998).

261. "Evidence for oxide formation from the single and multiphoton excitation of a porous silicon surface or silicon 'nanoparticles'." Gole, J. L.; Dixon, D. A. J. Appl. Phys. 83, 5985-5991 (1998).

262. "Potential role of silanones in the photoluminescence-excitation, visible-photoluminescence-emission, and infrared spectra of porous silicon." Gole, J. L.; Dixon, D. A. Phys. Rev. B: Condens. Matter 57, 12002-12016 (1998).

263. "Electrochemical Methoxylation of an HF-Etched Porous Silicon Surface." Gole, J. L.; Dixon, D. A. J. Phys. Chem. B 102, 1768-1774 (1998).

264. "Transformation, Green to Orange-Red, of a Porous Silicon Photoluminescent Surface in Solution." Gole, J. L.; Dixon, D. A. J. Phys. Chem. B 102, 33-39 (1998).

265. "A Molecular Mechanics (MM3(96)) Force Field for Metal-Amide Complexes." Hay, B. P.; Clement, O.; Sandrone, G.; Dixon, D. A. Inorg. Chem. 37, 5887-5894 (1998).

266. "Transformations of F-Alkyl Iodides and Bromides Induced by Nickel(0) Carbonyl." Krespan, C. G.; Dixon, D. A. J. Org. Chem. 63, 36-43 (1998).

267. "Predicting the Proton Affinities of H₂O and NH₃." Peterson, K. A.; Xantheas, S. S.; Dixon, D. A.; Dunning, T. H., Jr. J. Phys. Chem. A 102, 2449-2454 (1998).

268. "A Periodic Density Functional Theory and Hartree-Fock Study of Alkali Halides with Gaussian Orbitals." Sandrone, G.; Dixon, D. A. J. Phys. Chem. A 102, 10310-10317 (1998).

269. "Rotational spectrum, structure, and electric dipole moment of bis(difluoromethyl) ether." Suenram, R. D.; Lovas, F. J.; Hight Walker, A. R.; Dixon, D. A. J. Mol. Spectrosc. 192, 441-448 (1998).

270. "Lewis Acid Behavior of ReO₂F₃: Synthesis of (ReO₂F₃), ReO₂F₄^-, Re₂O₄F₇^-, Re₃O₆F₁₀^-, and ReO₂F₃(CH₃CN) and Study by NMR Spectroscopy, Raman Spectroscopy, and Density Functional Theory Calculations; and X-ray Structures of [Li][ReO₂F₄], [K][Re₂O₄F₇], [K][Re₂O₄F₇]·2ReO₂F₃, [Cs][Re₃O₆F₁₀], and ReO₃F(CH₃CN)₂·CH₃CN." Casteel, W. J., Jr.; Dixon, D. A.; LeBlond, N.; Lock, P. E.; Mercier, H. P. A.; Schrobilgen, G. J. Inorg. Chem. 38, 2340-2358 (1999).

271. "Heptacoordination. Synthesis and Characterization of the IOF₅^2- Dianion, an XOF₅E Species." Christe, K. O.; Wilson, W. W.; Dixon, D. A.; Boatz, J. A. J. Am. Chem. Soc. 121, 3382-3385 (1999).

272. "Multireference Configuration Interaction Calculations on Cr₂: Passing the One Billion Limit in MRCI/MRACPF Calculations." Dachsel, H.; Harrison, R. J.; Dixon, D. A. J. Phys. Chem. A 103, 152-155 (1999).

273. "Hydraulic conductivity of clays in confined tests under low hydraulic gradients." Dixon, D. A.; Graham, J.; Gray, M. N. Can. Geotech. J. 36, 815-825 (1999).

274. "Computational chemistry and process design." Dixon, D. A.; Feller, D. Chem. Eng. Sci. 54, 1929-1939 (1999).

275. "Heats of Formation of Simple Perfluorinated Carbon Compounds." Dixon, D. A.; Feller, D.; Sandrone, G. J. Phys. Chem. A 103, 4744-4751 (1999).

276. "Theoretical Study of the Heats of Formation of Small Silicon-Containing Compounds." Feller, D.; Dixon, D. A. J. Phys. Chem. A 103, 6413-6419 (1999).

277. "Theoretical calculation of photoabsorption of various polymers in an extreme ultraviolet region." Matsuzawa, N. N.; Oizumi, H.; Mori, S.; Irie, S.; Shirayone, S.; Yano, E.; Okazaki, S.; Ishitani, A.; Dixon, D. A. Jpn. J. Appl. Phys., Part 1 38, 7109-7113 (1999).

278. "Density functional theory and fluorocarboranes I. Trends in B-H and B-F distances and dissociation energies for CB₁₁H₁₂^-nF_n^- anions (n = 0, 1, 6, 11)." McLemore, D. K.; Dixon, D. A.; Strauss, S. H. Inorg. Chim. Acta 294, 193-199 (1999).

279. "Ab Initio Molecular Orbital Study of Cation-p Binding between the Alkali-Metal Cations and Benzene." Nicholas, J. B.; Hay, B. P.; Dixon, D. A. J. Phys. Chem. A 103, 1394-1400 (1999).

280. "Trivalent Ion Hydrolysis Reactions: A Linear Free-Energy Relationship Based on Density Functional Electronic Structure Calculations." Rustad, J. R.; Dixon, D. A.; Rosso, K. M.; Felmy, A. R. J. Am. Chem. Soc. 121, 3234-3235 (1999).

281. "Conformational Analysis of Malonamide, N,N'-Dimethylmalonamide, and N,N,N',N'-Tetramethylmalonamide." Sandrone, G.; Dixon, D. A.; Hay, B. P. J. Phys. Chem. A 103, 3554-3561 (1999).

282. "C(sp²)-C(sp³) Rotational Barriers in Simple Amides: H₂N-C(:O)-R (R = Methyl, Ethyl, i-Propyl, tert-Butyl)." Sandrone, G.; Dixon, D. A.; Hay, B. P. J. Phys. Chem. A 103, 893-902 (1999).

283. "Investigation of Free Singly and Doubly Charged Alkali Metal Sulfate Ion Pairs: M⁺(SO₄^2-) and [M⁺(SO₄^2-)]₂ (M = Na, K)." Wang, X.-B.; Ding, C.-F.; Nicholas, J. B.; Dixon, D. A.; Wang, L.-S. J. Phys. Chem. A 103, 3423-3429 (1999).

284. "On a quantitative scale for Lewis acidity and recent progress in polynitrogen chemistry." Christe, K. O.; Dixon, D. A.; McLemore, D.; Wilson, W. W.; Sheehy, J. A.; Boatz, J. A. J. Fluorine Chem. 101, 151-153 (2000).

285. "Current Methods in Inorganic Chemistry. Volume 1. Theoretical Foundations of Molecular Magnetism. By Roman Boca (Slovak Technical University). Elsevier: Amsterdam and New York. 1999. xiii + 874 pp. ISBN 0-444-50229-7." Dixon, D. A. J. Am. Chem. Soc. 122, 8806 (2000).

286. "The Molecular Structures and Energetics of Cl₂CO, ClCO, Br₂CO, and BrCO." Dixon, D. A.; Peterson, K. A.; Francisco, J. S. J. Phys. Chem. A 104, 6227-6232 (2000).

287. "The Molecular Structure and Ionization Potential of Si₂: The Role of the Excited States in the Photoionization of Si₂." Dixon, D. A.; Feller, D.; Peterson, K. A.; Gole, J. L. J. Phys. Chem. A 104, 2326-2332 (2000).

288. "Binding Enthalpies for Alkali Cation-Benzene Complexes Revisited." Feller, D.; Dixon, D. A.; Nicholas, J. B. J. Phys. Chem. A 104, 11414-11419 (2000).

289. "Predicting the Heats of Formation of Model Hydrocarbons up to Benzene." Feller, D.; Dixon, D. A. J. Phys. Chem. A 104, 3048-3056 (2000).

290. "An x-ray crystallographic study of [Xe₂F₃][SbF₆] and dimorphism in [Xe₂F₃][AsF₆]; and a density functional theory study of the Xe₂F₃⁺ cation." Fir, B. A.; Gerken, M.; Pointner, B. E.; Mercier, H. P. A.; Dixon, D. A.; Schrobilgen, G. J. J. Fluorine Chem. 105, 159-167 (2000).

291. "The role of the local-multiplicative Kohn-Sham potential on the description of occupied and unoccupied orbitals." Garza, J.; Nichols, J. A.; Dixon, D. A. J. Chem. Phys. 113, 6029-6034 (2000).

292. "The optimized effective potential and the self-interaction correction in density functional theory: Application to molecules." Garza, J.; Nichols, J. A.; Dixon, D. A. J. Chem. Phys. 112, 7880-7890 (2000).

293. "The Hartree product and the description of local and global quantities in atomic systems: A study within Kohn-Sham theory." Garza, J.; Nichols, J. A.; Dixon, D. A. J. Chem. Phys. 112, 1150-1157 (2000).

294. "The OsO₄F^-, OsO₄F₂^2-, and OsO₃F₃^- Anions, Their Study by Vibrational and NMR Spectroscopy and Density Functional Theory Calculations, and the X-ray Crystal Structures of [N(CH₃)₄][OsO₄F] and [N(CH₃)₄][OsO₃F₃]." Gerken, M.; Dixon, D. A.; Schrobilgen, G. J. Inorg. Chem. 39, 4244-4255 (2000).

295. "Tetrachloro- and Tetrabromoarsonium(V) Cations: Raman and ⁷⁵As, ¹⁹F NMR Spectroscopic Characterization and x-ray Crystal Structures of [AsCl₄][As(OTeF₅)₆] and [AsBr₄][AsF(OTeF₅)₅]." Gerken, M.; Kolb, P.; Wegner, A.; Mercier, H. P. A.; Borrmann, H.; Dixon, D. A.; Schrobilgen, G. J. Inorg. Chem. 39, 2813-2824 (2000).

296. "Chloride salt enhancement and stabilization of the photoluminescence from a porous-silicon surface." Gole, J. L.; DeVincentis, J. A.; Seals, L.; Lillehei, P. T.; Prokes, S. M.; Dixon, D. A. Phys. Rev. B: Condens. Matter 61, 5615-5631 (2000).

297. "Isomerization of Fluorophores on a Treated Silicon Surface." Gole, J. L.; Dixon, D. A. J. Phys. Chem. B 104, 1777-1782 (2000).

298. "Syntheses and Structures of TcOF₅ and the Tc₂O₂F₉⁺ Cation and Formation of the TcOF₄⁺ Cation in Solution." LeBlond, N.; Mercier, H. P. A.; Dixon, D. A.; Schrobilgen, G. J. Inorg. Chem. 39, 4494-4509 (2000).

299. "Fluoride Ion Donor Properties of TcO₂F₃ and ReO₂F₃: X-ray Crystal Structures of MO₂F₃·SbF₅ (M = Tc, Re) and TcO₂F₃·XeO₂F₂ and Raman and NMR Spectroscopic Characterization of MO₂F₃·PnF₅ (Pn = As, Sb), [ReO₂F₂(CH₃CN)₂][SbF₆], and [Re₂O₄F₅][Sb₂F₁₁]." LeBlond, N.; Dixon, D. A.; Schrobilgen, G. J. Inorg. Chem. 39, 2473-2487 (2000).

300. "Density functional theory calculations of hyperpolarizabilities of various molecules." Matsuzawa, N. N.; Dixon, D. A. MCLC S&T, Section B: Nonlinear Optics 26, 17-24 (2000).

301. "Intrinsic acidity of aluminum, chromium (III) and iron (III) m3-hydroxo functional groups from ab initio electronic structure calculations." Rustad, J. R.; Dixon, D. A.; Felmy, A. R. Geochim. Cosmochim. Acta 64, 1675-1680 (2000).

302. "Gas-Phase Acidities of Tetrahedral Oxyacids from ab Initio Electronic Structure Theory." Rustad, J. R.; Dixon, D. A.; Kubicki, J. D.; Felmy, A. R. J. Phys. Chem. A 104, 4051-4057 (2000).

303. "How Strong Is the Ca-H...O:C Hydrogen Bond?" Vargas, R.; Garza, J.; Dixon, D. A.; Hay, B. P. J. Am. Chem. Soc. 122, 4750-4755 (2000).

304. "Conformational Analysis of N,N,N',N'-Tetramethylsuccinamide: The Role of C-H...O Hydrogen Bonds." Vargas, R.; Garza, J.; Dixon, D. A.; Hay, B. P. J. Phys. Chem. A 104, 5115-5121 (2000).

This site is maintained by the web site committee of the Chemistry Department at The University of Alabama. Send comments to the .

College of Arts and Sciences | The University of Alabama | Disclaimer