Author
Katherine N. Robertson
Other affiliations: University of Saint Mary, St. Francis Xavier University
Bio: Katherine N. Robertson is an academic researcher from Saint Mary's University. The author has contributed to research in topics: Reactivity (chemistry) & Ionic liquid. The author has an hindex of 16, co-authored 62 publications receiving 962 citations. Previous affiliations of Katherine N. Robertson include University of Saint Mary & St. Francis Xavier University.
Topics: Reactivity (chemistry), Ionic liquid, Carbene, Ligand, Catalysis
Papers published on a yearly basis
Papers
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TL;DR: The CH3NH3 4PbI6•2H2O (P21/n, a = 10.421(3) A, b
Abstract: The yellow (CH3NH3)4PbI6•2H2O(P21/n, a = 10.421(3) A, b = 11.334(2) A, c = 10.668(2) A, β = 91.73(2)°, Z = 2) contains isolated PbI64− octahedra, CH3NH3+ cations of two types and H2O molecules. The...
177 citations
TL;DR: A variety of complexes of CO2 featuring diverse binding modes and reactivity will be examined, and include imidazol-2-carboxylates (N-heterocyclic carbene adducts ofCO2) as well as a few other examples that lie outside NHC chemistry.
109 citations
TL;DR: The crystal structures of the tetraphenylborates of the dabcoH+, guanidinium (MeCN solvate), and biguanideinium cations are shown to contain a variety of C-H···H-C dihydrogen (DB) bonds as mentioned in this paper.
Abstract: The crystal structures of the tetraphenylborates of the dabcoH+, guanidinium (MeCN solvate), and biguanidinium cations are shown to contain a variety of C-H···H-C dihydrogen (DB) bonds of nominally...
70 citations
TL;DR: Structural data suggest that charge separation is possible in 3.2 and 4, and the structural parameters of 3 and 4 are discussed with reference to previously characterized symmetrical and unsymmetrical azines.
Abstract: Reactions of the nucleophilic carbene 1,3-dimesityl-imidazol-2-ylidene (1) with diazofluorene, diphenyldiazomethane, and azidotrimethylsilane were examined. Specifically, carbene 1 reacts with diazofluorene and diphenyldiazomethane to give addition products (azines: 3 and 4, respectively). Compounds 3 and 4 were further characterized in the solid-state by single-crystal X-ray crystallographic studies. [3 (a = 9.7936(6) A, b = 10.0529(7) A, c = 16.251(1) A, α = 75.765(1)°, β = 79.711(1)°, γ = 64.321(1)°, Z = 2, space group P1); 4 (a = 11.681(3) A, b = 11.861(4) A, c = 21.186(3) A, α = 90°, β = 97.05(2)°, γ = 90°, Z = 4, space group P21/n)]. The structural parameters of 3 and 4 are discussed with reference to previously characterized symmetrical and unsymmetrical azines. Structural data suggest that charge separation is possible in 3.
52 citations
TL;DR: The first use of phosphenium cations in asymmetric catalysis is reported, and Imines containing functional groups such as thiophenes or pyridyl rings that can challenge transition metal catalysts were reduced employing these systems.
Abstract: The first use of phosphenium cations in asymmetric catalysis is reported. A diazaphosphenium triflate, prepared in two or three steps on a multigram scale from commercially available materials, catalyzes the hydroboration or hydrosilylation of cyclic imines with enantiomeric ratios of up to 97:3. Catalyst loadings are as low as 0.2 mol %. Twenty-two aryl/heteroaryl pyrrolidines and piperidines were prepared using this method. Imines containing functional groups such as thiophenes or pyridyl rings that can challenge transition-metal catalysts were reduced employing these systems.
48 citations
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TL;DR: It is found that the chemical and physical properties of these materials strongly depend on the preparation method, and the properties of the title hybrid materials with those of the "all-inorganic" CsSnI3 and CsPbI3 prepared using identical synthetic methods.
Abstract: A broad organic–inorganic series of hybrid metal iodide perovskites with the general formulation AMI3, where A is the methylammonium (CH3NH3+) or formamidinium (HC(NH2)2+) cation and M is Sn (1 and 2) or Pb (3 and 4) are reported. The compounds have been prepared through a variety of synthetic approaches, and the nature of the resulting materials is discussed in terms of their thermal stability and optical and electronic properties. We find that the chemical and physical properties of these materials strongly depend on the preparation method. Single crystal X-ray diffraction analysis of 1–4 classifies the compounds in the perovskite structural family. Structural phase transitions were observed and investigated by temperature-dependent single crystal X-ray diffraction in the 100–400 K range. The charge transport properties of the materials are discussed in conjunction with diffuse reflectance studies in the mid-IR region that display characteristic absorption features. Temperature-dependent studies show a ...
4,372 citations
TL;DR: In conclusion, MOFs as Host Matrices or Nanometric Reaction Cavities should not be considered as a source of concern in the determination of MOFs’ properties in relation to other materials.
Abstract: 2.2. MOFs with Metal Active Sites 4614 2.2.1. Early Studies 4614 2.2.2. Hydrogenation Reactions 4618 2.2.3. Oxidation of Organic Substrates 4620 2.2.4. CO Oxidation to CO2 4626 2.2.5. Phototocatalysis by MOFs 4627 2.2.6. Carbonyl Cyanosilylation 4630 2.2.7. Hydrodesulfurization 4631 2.2.8. Other Reactions 4632 2.3. MOFs with Reactive Functional Groups 4634 2.4. MOFs as Host Matrices or Nanometric Reaction Cavities 4636
3,106 citations
TL;DR: In this paper, a detailed description of the preparation, structural characterisation and physical characteristics of hybrid organic-inorganic perovskite (CH3NH3)PbI3 is presented.
Abstract: The hybrid organic–inorganic perovskite (CH3NH3)PbI3 may find application in next generation solid-state sensitised solar cells. Although this material and related perovskites were discovered many decades ago, questions remain concerning their diverse structural chemistry and unusual properties. The article presents a review of previous work and provides a detailed description of the preparation, structural characterisation and physical characteristics of (CH3NH3)PbI3. The phase changes exhibited by (CH3NH3)PbI3 have been probed using variable temperature powder and single crystal X-ray diffraction, combined with differential scanning calorimetry, thermogravimetric analysis and phase contrast transmission electron microscopy. The optical band gap for (CH3NH3)PbI3 determined by UV-Visible spectroscopy was compared to values obtained from density-of-state simulation of the electronic band structure.
2,132 citations
01 Feb 1995
TL;DR: In this paper, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.
Abstract: : The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg
1,652 citations