Selected Publications 2003-2010

 

156. QTAIM Study on the Degenerate Cope Rearrangements of 1,5-Hexadiene and Semibullvalene. E. C. Brown, R. F. W. Bader, and N. H. Werstiuk. Journal of Physical Chemistry A (2009), 113(13), 3254-3265.

 

155. N. H. Werstiuk and D. A. Poulsen. 2008. QTAIM-DI-VISAB computational study on the so-called nonclassical bicyclobutonium cation ARKIVOC. (5), 38-50. The Sorensen Issue.

154. N. H. Werstiuk and W. Sokol. 2008. QTAIM-DI-VISAB computational study on the Diels-Alder reaction of cyclopentadiene - On the nature of the so-called secondary orbital interactions.

Can. J. Chem. 86(7), 737-744.

 

153. T. Bajorek and N. H. Werstiuk. 2008. UV photoelectron spectroscopic and computational study of 7-substituted cycloheptatrienes. Can, J, Chem. 86(5), 444-450.

 

152. W. Czardybon, W. Sokol, J. Warkentin, and N. H. Werstiuk. 2008. 6,7-Diaza-1-methoxy-5-methyl-2,8-dioxabicyclo[3.2.1]oct-6-ene. An unstable bicyclic precursor of a dioxa carbonyl ylide and carbenes by ylide ring opening. J. Phys. Org. Chem. 21(1), 41-46.

 

151. J. McNulty, J. Poloczek, V. Larichev, N. H. Werstiuk, C. Griffin, and S. Pandey. 2007. Discovery of the apoptosis-inducing activity and high accumulation of the butenolides, menisdaurilide and aquilegiolide, in Dicentra spectabilis. Planta Medica. 73(15), 1543-1547.

 

150. N. H. Werstiuk, 2007. 7-Norbornyl Cation - Fact or Fiction? A QTAIM-DI-VISAB Computational Study. Chem. Theor. Comp. 3(6), 2258-2267.

149. Y.-G. Wang, K. B. Wiberg, and N. H. Werstiuk. 2007. Correlation Effects in EOM-CCSD for the Excited States: Evaluated by AIM Localization Index (LI) and Delocalization Index (DI). J. Phys. Chem. A. 111(18), 3592-3601.

 

148. H. M. Muchall and N. H. Werstiuk. 2006. Ionization potentials of nitriles: Photoelectron spectra of succinonitrile and glutaronitrile. Can. J. Chem. 84(9), 1124-1131.

 

147. B. Ni, J. R. Kramer, R. A. Bell, and N. H. Werstiuk. 2006. Protonolysis of the Hg-C Bond of Chloromethylmercury and Dimethylmercury. A DFT and QTAIM Study. J. Phys. Chem. A. 110(30), 9451-9458.

 

146. N. H. Werstiuk, A. Klys, and J. Warkentin. 2006. Pyrolysis of 2-methoxy-5,5-dimethyl-2-methylthio- 2,5-dihydro[1,3,4]oxadiazole studied with photoelectron spectroscopy and DFT calculations, He(I) photoelectron spectrum of methoxy(methylthio)carbine. Can. J. Chem. 84(4), 546-554.

145. J. R. Kramer, N. H. Werstiuk, and B. Ni, 2006. Displacement of Cu(II) by Ag(I) in Solvated Metal Sulfides. A DFT and AIM Computational Study. J. Phys. Chem. A. 110(1), 273-280.

 

144.            D. A. Poulsen and N. H. Werstiuk. 2006. A QTAIM and Electron Delocalization Computational Study of tert-Butylmethylene, Trimethylsilylmethylene, and Trimethylgermylmethylene. A New Method for Unambiguously Characterizing the Bonding between Pairs of Atoms in Reaction Intermediates. J. Chem. Theor. Comp. 2(1), 75-80.

 

143. A. Klys, W. Czardybon, J. Warkentin, and N. H. Werstiuk. Reactions of acetoxy(methylthio)carbene and S-methyl thiopyruvate. 2005. Can. J. Chem. 83(9), 1360-1364.

142. W. Czardybon, J. Warkentin, and N. H. Werstiuk. 2005. Density Functional Theory Computational Study on the Thermal Cycloreversion of 2-Acetoxy-2-methoxy-5,5-dimethyl-3-1,3,4-oxadiazoline: Evidence for a Carbonyl Ylide Intermediate. J. Org. Chem. 70(21), 8431-8436.

 

141. T. Bajorek and N. H. Werstiuk. 2005. Bicyclo[3.2.0]hepta-1,3,6-triene - UV photoelectron spectroscopic and computational studies. Can. J. Chem. 83(9), 1352-1359.

 

140. D. Plazuk, J. Warkentin, and N. H. Werstiuk. 2005. Reactions of allyloxy(methoxy)carbene in solution. Carbene rearrangement and Claisen rearrangement of the carbene dimer. Tetrahedron. 61(24), 5788-5796.

139. W. Czardybon, J. Warkentin, and N. H. Werstiuk. 2005. Computational study of the thermal rearrangement of acetoxy(methoxy)carbene. J. Phys. Org. Chem. 18(6), 486-490.

 

138. B. Ni, J. R. Kramer, and N. H. Werstiuk 2005. Density Functional Theory and QT Atoms-in-Molecules Study on the Hydration of Cu(I) and Ag(I) Ions and Sulfides. J. Phys. Chem. A. 109, 1548-1558.

 

137. A. Klys, W. Czardybon, J. Warkentin, and N. H. Werstiuk. Synthesis and thermolysis of a spiro-fused oxadiazoline - evidence for sequential formation of carbene and oxirane intermediates, and for oxirane dimerization 2004. Can. J. Chem. 82(12), 1769-1773.

 

136. T. Bajorek and N. H. Werstiuk. 2004. Vacuum pyrolysis of N,N-dimethylbicyclo[3.2.0]hepta-3,6-dien-1-amine. He I Ultraviolet Photoelectron Spectroscopic and Computational Studies. Can. J. Chem. 82 (The Piers Issue), 80-86.

 

135. W. Czardybon, A. Klys, J. Warkentin, and N. H. Werstiuk. 2003. 2-Acetoxy-2-methoxy-5,5-dimethyl-Δ3-1,3,4-oxadiazoline and Acetoxy(methoxy)carbene. Can. J. Chem. 81, 1438-1442.

 

134. J. L. Langeland and N. H. Werstiuk. 2003. An Ab Initio and AIM Study on the Decomposition of Phosphite Ozonides. Can. J. Chem. 81 (The Arnold Issue), 525-534.

 

133. Y.-G. Wang, C. Matta, and N. H. Werstiuk. 2003. A Comparison of Localization and Delocalization Indices Obtained with Hartree-Fock and Conventional Correlated Methods: the Effect of Coulomb Correlation. J. Comput. Chem. 24, 1720-1729.

 

132. N. H. Werstiuk and Y.-G. Wang. 2003. Creating Three Pentacoordinated Carbons in a Six-Membered Ring. An Atoms-in-Molecules and Electron-Localization Function Study on the Trishomocyclopropenyl Cation and Phosphorus, Sulfur, Arsenic, and Selenium Analogues. J. Phys. Chem. A. 107, 9434-9446.

 

131. B. Ni, J. R. Kramer, and N. H. Werstiuk. 2003. An AIM Study on the Molecular Structure and Stability of Small CuxSy- Clusters. J. Phys. Chem. A. 107, 8949-8954.

 

130.            B. Ni, J. R. Kramer, and N. H. Werstiuk. 2003. An Atoms in Molecules (AIM) Computational Study on the Molecular Structure of (Cu2S)n Clusters. J. Phys. Chem. A. 107, 2890-2897.

 

129. Y.-G. Wang and N. H. Werstiuk. 2003. A Practical and Efficient Method to Calculate AIM Localization and Delocalization Indices at Post-HF Levels of Theory. J. Comput. Chem. 24, 379-385.

SUBMITTED PAPERS:

1. N. H. Werstiuk. 2010. The 9-Barbaralyl and related C9H9+ carbocations a QTAIM-DI-VISAB computational study. Submitted to the Canadian Journal of Chemistry, February 8.

 

 

 


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Last update: march 12, 2010