Browsing Chemistry Faculty Research, Publications and Presentations by Title

Now showing items 12-31 of 171

  • Becke's virial exciton model gives accurate charge-transfer excitation energies 

    Feng, Xibo, Becke, Axel, Johnson, Erin. (2018). Becke's virial exciton model gives accurate charge-transfer excitation energies. J. Chem. Phys. 149, 231101 (2018). doi.org/10.1063/1.5078515

  • A calorimetric investigation of the low-temperature phase transition in sodium hydroxide-d. 

    Reproduced from White, Mary Anne, and Stanley A. Moore. 1986. "A calorimetric investigation of the low-temperature phase transition in sodium hydroxide-d.." Journal of Chemical Physics 85(8): 4629-4632, with the permission of AIP Publishing.
    The heat capacity of NaOD from 20 to 350 K is reported. An anomaly centered at 153.2 ± 0.1 K (?H = 131.1 ± 0.7 J/mol, ?S = 0.864 ± 0.005 J/K.mol) corresponds to the onset of a low-temp. antiferroelec. phase. This ...

  • Calorimetric, Spectroscopic, and Structural Studies of Anhydrous Zinc Bromide 

    Reproduced from WHITE, MA, C. CHIEH, A. ANDERSON, and LAK STAVELEY. 1984. "Calorimetric, Spectroscopic, and Structural Studies of Anhydrous Zinc Bromide." Journal of Chemical Physics 80(3): 1254-1258, with the permission of AIP Publishing.
    No abstract available.

  • Celebrating the 200th anniversary of Dalhousie University in Halifax, Nova Scotia, Canada. 

    Thompson, A. (2018). Celebrating the 200th anniversary of Dalhousie University. Canadian Journal of Chemistry, 2018, 96(7): iii, https://doi.org/10.1139/cjc-2018-0190

  • Characterization of the Incommensurate Phase of [P(CH3)4]2CuCl4 

    PRESSPRICH, MR, MR BOND, RD WILLETT, and MA WHITE. 1989. "Characterization of the Incommensurate Phase of [P(CH3)4]2CuCl4." Physical Review B 39(5): 3453-3456. Copyright © 1989 American Physical Society.
    No abstract available.

  • Chemical Constituents from Stem Bark and Roots of Clausena anisata 

    Songue, Jules Lobe, , Etienne Dongo, Theophile Ngando Mpondo, et al. 2012. "Chemical Constituents from Stem Bark and Roots of Clausena anisata." Molecules 17(11): 13673-13686.
    Phytochemical investigations on the stem bark and roots of the tropical shrub Clausena anisata led to the isolation and characterization three carbazole alkaloids: girinimbine, murrayamine-A and ekeberginine; two peptide ...

  • Chiral molecules containing the pyrrole framework 

    Thirumalairajan, Srinath, Beth M. Pearce, and Alison Thompson. 2010. "Chiral molecules containing the pyrrole framework." Chemical Communications 46(11): 1797-1812.
    This review summarizes strategies by which chiral pyrroles, both simple and complex, have been prepared: strategies include formation of the pyrrolic ring using starting materials appended with chirality, as well as the ...

  • Chloride anion transport and copper-mediated DNA cleavage by C-ring functionalized prodigiosenes 

    Diaz, Rosa I. Saez, Jasmine Regourd, Paul V. Santacroce, Jeffery T. Davis, et al. 2007. "Chloride anion transport and copper-mediated DNA cleavage by C-ring functionalized prodigiosenes." Chemical Communications: 2701-2703.
    A new class of prodigiosenes with stability-enhancing functionalities appended to the C-ring were found to transport chloride anions through liposomal membranes, as well as to induce copper-mediated DNA cleavage.

  • cis-3,5-Cyclohexadiene-1,2-diol derivatives: facial selectivity in their Diels-Alder reactions with ethylenic, acetylenic and azo dienophiles 

    Ogbomo, Sunny M., and D. Jean Burnell. 2006. "cis-3,5-Cyclohexadiene-1,2-diol derivatives: facial selectivity in their Diels-Alder reactions with ethylenic, acetylenic and azo dienophiles." Organic & Biomolecular Chemistry 4(20): 3838-3848.
    The Diels - Alder reactions of maleimide with the acetonide derivative (6a) of cis-3,5-cyclohexadiene-1,2-diol (1a) in various solvents showed facial selectivities ranging from 1 : 1 to 1 : 9. The same derivative 6a reacted ...

  • Cl-BODIPYs: a BODIPY class enabling facile beta-substitution 

    Lundrigan, Travis, Sarah M. Crawford, T. Stanley Cameron, and Alison Thompson. 2012. "Cl-BODIPYs: a BODIPY class enabling facile beta-substitution." Chemical Communications 48(7): 1003-1005.
    Cl-BODIPYs, synthesized in high yields from dipyrrins under air- and moisture-free conditions, are extremely facile to substitution at boron compared to their corresponding F-BODIPYs, opening up a new route to BODIPYs ...

  • Classifying donor strengths of dipyrrinato/aza-dipyrrinato ligands 

    Diaz-Rodriguez, Roberto M., Robertson, Katherine N., and Thompson, Alison. (2019). Classifying donor strengths of dipyrrinato/aza-dipyrrinato ligands. Dalton Transactions.
    A parameter is reported by which to use 13C NMR chemical shifts to measure and predict the donor capabilities of N^N dipyrrinato and aza-dipyrrinato ligands chelating in L^X fashion. The results enable the rationalisation ...

  • Composite and Low-Cost Approaches for Molecular Crystal Structure Prediction 

    LeBlanc, Luc; Otero de la Roza, Alberto; Johnson, Erin. (2018). Composite and Low-Cost Approaches for Molecular Crystal Structure Prediction. Journal of Chemical Theory and Computation, 14, 2265-2276. https://doi.org/10.1021/acs.jctc.7b01179

  • A computational exploration of the crystal energy and charge carrier mobility landscapes of the chiral [6]helicene molecule 

    Nanoscale 10, 1865-1876 (2018)

  • Conversion of F-BODIPYs to Cl-BODIPYs: Enhancing the Reactivity of F-BODIPYs 

    Lundrigan, Travis, and Alison Thompson. 2013. "Conversion of F-BODIPYs to Cl-BODIPYs: Enhancing the Reactivity of F-BODIPYs." Journal of Organic Chemistry 78(2): 757-761.
    A new method for the synthesis of Cl-BODIPYs from F-BODIPYs is reported, merely requiring treatment of the F-BODIPY with boron trichloride. Cl-BODIPYs are exploited as synthetic intermediates generated in situ for the ...

  • Correct charge transfer in CT complexes from the Becke’05 density functional 

    Becke, Axel; Dale, Stephen; and Johnson, Erin. (2018) Correct charge transfer in CT complexes from the Becke’05 density functional. JJournal of Chemical Physics, 148, 211101. https://doi.org/10.1063/1.5039742

  • Decarboxylative Arylation of Substituted Pyrroles N-protected with 2-(Trimethylsilyl) ethoxymethyl (SEM) 

    Figliola, C., Greening, S. M., Lamont, C., Groves, B. R., & Thompson, A. (2018). Decarboxylative arylation of substituted pyrroles N-protected with 2-(trimethylsilyl) ethoxymethyl (SEM). Canadian Journal of Chemistry, 96(6), 534-542. doi: https://doi.org/10.1139/cjc-2017-0402
    Palladium-catalyzed decarboxylative arylation is reported using pyrroles N-protected with the 2-(trimethylsilyl) ethoxymethyl (SEM) group and featuring 2-, 3- and 4-substituents about the pyrrolic framework. In contrast ...

  • Deductions about the Structure of Phase-Iii from Thermodynamic Measurements on Solid Isotopic Methanes 

    Reproduced from WHITE, MA, and JA MORRISON. 1979. "Deductions about the Structure of Phase-Iii from Thermodynamic Measurements on Solid Isotopic Methanes." Journal of Chemical Physics 70(12): 5384-5390, with the permission of AIP Publishing.
    No abstract available.

  • Density-functional description of alkalides: Introducing the alkalide state 

    Dale, Stephen; Becke, Axel; and Johnson, Erin. (2018). Density-functional description of alkalides: Introducing the alkalide state. Physical Chemistry Chemical Physics, 20, 26710-26718 .http://dx.doi.org/10.1039/C8CP04014A

  • Density-operator theory of orbital magnetic susceptibility in periodic insulators 

    Gonze, X., and J. W. Zwanziger. 2011. "Density-operator theory of orbital magnetic susceptibility in periodic insulators." Physical Review B 84(6): 064445-064445. doi:10.1103/PhysRevB.84.064445
    The theoretical treatment of homogeneous static magnetic fields in periodic systems is challenging, as the corresponding vector potential breaks the translational invariance of the Hamiltonian. Based on density operators ...

  • Designing glass with non-dispersive stress-optic response 

    J. Galbraith, J.W. Zwanziger, Designing glass with non-dispersive stress-optic response, Journal of Non-Crystalline Solids, Volume 433, 1 February 2016, Pages 82-86, ISSN 0022-3093, http://dx.doi.org/10.1016/j.jnoncrysol.2015.11.027
    The dispersion of the stress-optic response of a series of barium and lead phosphate glasses is measured using an ellipsometric method. It is found that the barium glasses display consistently positive dispersion with ...