Publications - H.M. Muchall

Journal Articles

  1. L. Zhang, H.M. Muchall and G.H. Peslherbe.
    Substituent Effects in the Absorption Spectra of Phenol Radical Species: Origin of the Red Shift Caused by 2,5-Dimethoxyl Substitution.
    Photochem. Photobiol. 89, 536 (2013).

  2. H.M. Muchall.
    Computational Insight into the Carbenic Character of Nitrilimines from a Reactivity Perspective.
    J. Phys. Chem. A 115, 13694 (2011).

  3. P.R.N. Kamya and H.M. Muchall.
    Revisiting the Effects of Sequence and Structure on the Hydrogen Bonding and p-Stacking Interactions in Nucleic Acids.
    J. Phys. Chem. A 115, 12800 (2011).

  4. E.V. Ivanova and H.M. Muchall.
    From Inert to Explosive, the Hydrolytic Reactivity of RNSO Compounds Understood: A Computational Study.
    J. Phys. Chem. A 115, 3095 (2011).

  5. L. Zhang, G.H. Peslherbe and H.M. Muchall.
    A General Measure of Conjugation in Biphenyls and Their Radical Cations.
    Can. J. Chem. 88, 1175 (2010).

  6. P. Malla, D. Marion, E.V. Ivanova and H.M. Muchall.
    The Hydrogen Bonding Network in the Dimer of Syn-N-Phenyl-N'-Sulfinylhydrazine, PhNHNSO.
    J. Mol. Struct. 979, 101 (2010).

  7. P.R.N. Kamya and H.M. Muchall.
    New Insights into the Use of (TD-)DFT for Geometries and Electronic Structures of Constrained p-Stacked Systems: [n.n]Paracyclophanes.
    J. Phys. Chem. A, 112, 13691 (2008).

  8. H.M. Muchall.
    Changes in the Isotropic Shielding of the 17O Nucleus Upon Torsion in Terminal Oxygen Systems: A Computational Study on Their Origin.
    J. Phys. Chem. A, 112, 9118 (2008).

  9. C. Gottardo, T.M. Kraft, M.S. Hossain, P.V. Zawada and H.M. Muchall.
    Linear Free Energy Correlation Analysis of the Electronic Effects of the Substituents in the Sonogashira Coupling Reaction.
    Can. J. Chem. 86, 410 (2008).

  10. R.C. Mawhinney, G.H. Peslherbe and H.M. Muchall.
    Characterizing Nitrilimines with Nuclear Magnetic Resonance Spectroscopy. A Theoretical Study.
    J. Phys. Chem. B, 112, 650 (2008).

  11. E.V. Ivanova and H.M. Muchall.
    Hydrolysis of N-Sulfinylamines and Isocyanates: A Computational Comparison.
    J. Phys. Chem. A, 111, 10824 (2007).

  12. H.M. Muchall and N.H. Werstiuk.
    Ionization Potentials of Nitriles - Photoelectron Spectra of Succinonitrile and Glutaronitrile.
    Can. J. Chem. 84, 1124 (2006).

  13. L. Zhang, G.H. Peslherbe and H.M. Muchall.
    Ultraviolet Absorption Spectra of Substituted Phenols. A Computational Study.
    Photochem. Photobiol. 82, 324 (2006).

  14. R.C. Mawhinney, H.M. Muchall and G.H. Peslherbe.
    A Computational Study of the 1,3-Dipolar Cycloaddition Reaction Mechanism for Nitrilimines.
    Can. J. Chem. 35, 1615 (2005).

  15. E.V. Ivanova and H.M. Muchall.
    Influence of the Number of Water Molecules on the Mechanism of N-Sulfinylaniline Hydrolysis.
    Can. J. Chem. 35, 1588 (2005).

  16. R.C. Mawhinney, H.M. Muchall and G.H. Peslherbe.
    The Electronic Structure of Nitrilimines Revisited.
    Chem. Commun. 1862 (2004).

  17. R.C. Mawhinney, H.M. Muchall and J. Lessard.
    A Theoretical Analysis of the Conformational Behaviour of Substituted Methylenecyclohexanes.
    Can. J. Chem. 81, 1101 (2003).

  18. H.M. Muchall, P.R.N. Kamya and J. Lessard.
    The Conformational Behaviour of Methylenecyclohexanes Revisited.
    Can. J. Chem. 81, 689 (2003).

  19. H.M. Muchall.
    The Sulfur-Oxygen Bond in Sulfinylamines and Sulfinylhydrazines: an AIM Study.
    ARKIVOC 2001 (xii), ms OT-304C. (http://www.arkat-usa.org/ark/journal/Volume2/Part3/Tee/OT-304C/304.htm)

  20. H.M. Muchall.
    The Anti-Hydrogen Bond in Aromatic N-Sulfinyl Amines with ortho H Atoms.
    J. Phys. Chem. A, 105, 632 (2001).

  21. N.H. Werstiuk, H.M. Muchall and S. Noury.
    An Electron Localization Function (ELF) Study of the 2-Norbornyl Cation.
    J. Phys. Chem. A, 104, 11601 (2000).

  22. W. Sander, R. Wrobel, P. Komnick, P. Rademacher, H.M. Muchall and H. Quast.
    Flash Vacuum Thermolysis and Photolysis of 3,3,5,5-Tetramethylpyrazolin-4-one - a Matrix Isolation Study.
    Eur. J. Org. Chem. 91 (2000).

  23. N.H. Werstiuk and H.M. Muchall.
    Structural Changes in the 2-Norbornyl Cation Revealed: the p-Complex and Beyond.
    J. Phys. Chem. A, 104, 2054 (2000).

  24. H.M. Muchall and N.H. Werstiuk.
    The Determination of the Structure of the 1,2,4,7-Anti-Tetramethyl-2-Norbornyl Cation. An AIM Study.
    J. Phys. Chem. A,  103, 6599 (1999).

  25. H.M. Muchall, N.H. Werstiuk and J. Lessard.
    Computational Studies on Acyclic Amidyl Radicals: P and S States and Conformations.
    J. Mol. Struct. (Theochem) 469, 135 (1999).

  26. N.H. Werstiuk and H.M. Muchall.
    The 2-Norbornyl Cation is a p-Complex, not a s-Bridged, Nonclassical Species: An AIM Study.
    J. Mol. Struct. (Theochem)  463, 225 (1999).

  27. H.M. Muchall, N.H. Werstiuk, J.L. Pitters and M.S. Workentin.
    A He(I) Ultraviolet Photoelectron Spectroscopic and Computational Study of the Electronic Structure of Phenyl and Pyridinyl Diazoketones and Diazoesters.
    Tetrahedron  55, 3767 (1999).

  28. H.M. Muchall and N.H. Werstiuk.
    A Computational Study on the Sources of Deuterium Secondary Kinetic Isotope Effects in Carbocation-Forming Reactions.
    Can. J. Chem.76, 1926 (1998).

  29. N.H. Werstiuk, H.M. Muchall, J. Ma and M.T.H. Liu.
    A Study of the Vacuum Pyrolysis of Para-Substituted Diazoacetophenones with He(I) Ultraviolet Photoelectron Spectroscopy.
    Can. J. Chem. 76, 1162 (1998).

  30. H.M. Muchall and P. Rademacher.
    Photoelectron Spectroscopic and Computational Study of the Thermolysis of 1,2,3,6-Tetrahydro-1,2,4,5-Tetrazines.
    J. Mol. Struct. 471, 189 (1998).

  31. N.H. Werstiuk, H.M. Muchall, C.D. Roy, J. Ma and R.S. Brown.
    A Calculational and Ultraviolet Photoelectron Spectroscopic Study of Distorted Amides.
    Can. J. Chem. 76, 672 (1998).

  32. H.M. Muchall, N.H. Werstiuk, B. Choudhury, J. Ma, J. Warkentin and J.P. Pezacki.
    Thermolysis of 2,2-Dimethoxy-5,5-Dimethyl-D3-1,3,4-Oxadiazoline Studied with Photoelectron Spectroscopy. He(I) Photoelectron Spectrum of Dimethoxycarbene.
    Can. J. Chem. 76, 238 (1998).

  33. H.M. Muchall, N.H. Werstiuk and B. Choudhury.
    A Search for an Inexpensive Calculational Method for the Reliable Prediction of the First Adiabatic and Vertical Ionization Potentials of Carbenes. Photoelectron Spectra of Two Stable Carbenes.
    Can. J. Chem. 76, 221 (1998).

  34. H.M. Muchall, N.H. Werstiuk, J. Ma, T.T. Tidwell and K. Sung.
    Conformational Behavior and Electronic Structure of Silylketenes Studied with Quantum Chemical Calculations and Photoelectron Spectroscopy.
    Can. J. Chem. 75, 1851 (1997).

  35. H.M. Muchall and P. Rademacher.
    Conformational Properties and Electronic Structure of Tetrahydrotetrazines Studied by Photoelectron Spectroscopy and Quantum Chemical Calculations.
    J. Mol. Struct. 435, 157 (1997).

  36. H.M. Muchall, K. Kowski, P. Rademacher, A. Fuß, R. Neuberger, H. Quast, P. Komnick and W. Sander.
    Electronic Structure and Gas-Phase Thermolysis of 4-Substituted 3,3,5,5-Tetramethyl-3,5-Dihydro-4H-Pyrazoles Studied by Photoelectron Spectroscopy. First Evidence for an Alkylideneselenirane.
    Tetrahedron 52, 1965 (1996).

  37. M.K. Kindermann, K. Kowski, H.M. Muchall and P. Rademacher.
    Electronic Structure and Gas-Phase Thermolysis of 4,5-Dihydro-3H-Pyrazoles Studied by Photoelectron Spectroscopy, Semiempirical Quantum-Chemical Calculations, and Flash Vacuum Pyrolysis.
    Chem. Ber. 126, 2675 (1993).

Book Chapters

  1. H.M. Muchall.
    Ultraviolet Photoelectron Spectra of Cyclophanes.
    in Modern Cyclophane Chemistry, Ed. H. Hopf and R. Gleiter, Wiley-VCH Verlag, Weinheim, 2004.

  2. G. Mann and H.M. Muchall.
    Carbocyclic Four-Membered Ring Compounds. Cyclobutanes.
    in Houben-Weyl, Methods of Organic Chemistry, Ed. A. de Meijere, Volumes E17e, Thieme Verlag, Stuttgart, 1997.

  3. G. Mann and H.M. Muchall.
    Carbocyclic Four-Membered Ring Compounds. Cyclobutenes and Cyclobutadienes.
    in Houben-Weyl, Methods of Organic Chemistry, Ed. A. de Meijere, Volumes E17 f, Thieme Verlag, Stuttgart, 1997.

Proceedings

  1. L. Zhang, G.H. Peslherbe and H.M. Muchall.
    Issues with Computational Studies of Photoinduced Degradations of Lignin Model Compounds.
    Proceedings of the Third Applied Pulp and Paper Molecular Modeling Symposium, Montreal, QC, August 24-27, 2011.
    ISBN 978-2-9808323-7-6

  2. L. Zhang, G.H. Peslherbe and H.M. Muchall.
    Computational Study of the Photolytic Decomposition of Acetone.
    Scientific Papers and Reminiscences. Festschrift in Honour of Prof. M.A. Whitehead, Montreal, QC, June 27-29, 2010.
    ISBN 13978-2-9808323-6-9

  3. L. Zhang, G.H. Peslherbe and H.M. Muchall.
    Evaluation of the Importance of Extended Conjugation in the Lignin Network: Biphenyls and Their Radical Cations.
    Proceedings of the Second Applied Pulp and Paper Molecular Modeling Symposium, Trois-Rivières, QC, August 27-29, 2008.
    ISBN 13978-2-9808323-5-2

  4. L. Zhang, H.M. Muchall and G.H. Peslherbe.
    Absorption Spectra of Substituted Phenols and Phenol Radical Cations: Possible Models for Lignin Photochemistry.
    Proceedings of the First Applied Pulp and Paper Molecular Modeling Symposium, Montreal, QC, August 24-26, 2005.
    ISBN 2-9808323-3-2

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Last update: september13; hmm