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
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.
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.
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.
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-Ñ3-1,3,4-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.
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.
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.
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.
134. J. L. Langeland and N. H. Werstiuk.
2003. An Ab
Initio and AIM Study on the Decomposition of Phosphite
Ozonides.
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