Search Results - "Fogarty, Heather A"

Encapsulation of Small Gas Molecules by Cryptophane-111 in Organic Solution. 1. Size- and Shape-Selective Complexation of Simple Hydrocarbons by Chaffee, Kathleen E, Fogarty, Heather A, Brotin, Thierry, Goodson, Boyd M, Dutasta, Jean-Pierre

“…The reversible trapping of small hydrocarbons and other gases by cryptophane-111 (1) in organic solution was characterized with variable-temperature 1H NMR…”
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Calculation of Relative Energies of Permethylated Oligosilane Conformers in Vapor and in Alkane Solution by Fogarty, Heather A, Ottosson, Henrik, Michl, Josef

“…The geometries of 35 conformers of Me(SiMe2) n Me (n = 4, 1; n = 5, 2; n = 6, 3; n = 7, 4) were optimized at the MP2/VTDZ level, and CCSD(T) single-point…”
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Triplet-State Aromaticity of 4nπ-Electron Monocycles: Analysis of Bifurcation in the π Contribution to the Electron Localization Function by Villaume, Sebastien, Fogarty, Heather A., Ottosson, Henrik

“…The π contribution to the electron localization function (ELF) is used to compare 4nπ‐ and (4n+2)π‐electron annulenes, with particular focus on the aromaticity…”
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Aromaticity Effects on the Profiles of the Lowest Triplet-State Potential-Energy Surfaces for Rotation about the CC Bonds of Olefins with Five-Membered Ring Substituents: An Example of the Impact of Baird's Rule by Zhu , Jun, Fogarty, Heather A., Möllerstedt, Helene, Brink, Maria, Ottosson, Henrik

“…A density functional theory study on olefins with five‐membered monocyclic 4n and 4n+2 π‐electron substituents (C4H3X; X=CH+, SiH+, BH, AlH, CH2, SiH2, O, S,…”
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A water-soluble Xe@cryptophane-111 complex exhibits very high thermodynamic stability and a peculiar (129)Xe NMR chemical shift by Fairchild, Robert M, Joseph, Akil I, Holman, K Travis, Fogarty, Heather A, Brotin, Thierry, Dutasta, Jean-Pierre, Boutin, Céline, Huber, Gaspard, Berthault, Patrick

“…The known xenon-binding (±)-cryptophane-111 (1) has been functionalized with six [(η(5)-C(5)Me(5))Ru(II)](+) ([Cp*Ru](+)) moieties to give, in 89% yield, the…”
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A Cryptophane Core Optimized for Xenon Encapsulation by Fogarty, Heather A, Berthault, Patrick, Brotin, Thierry, Huber, Gaspard, Desvaux, Hervé, Dutasta, Jean-Pierre

“…The smallest cryptophane ever synthesized, cryptophane-1.1.1 (1), whose internal volume is estimated to be 81 Å3, exhibits the highest binding constant (10000…”
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Magnetic Circular Dichroism of Peralkylated Tetrasilane Conformers by Fogarty, Heather A., Imhof, Roman, Michl, Josef

“…Magnetic circular dichroism (MCD) of five peralkylated tetrasilanes (1-5) conformationally constrained to angles ranging from nearly 0° to 180° and of the open…”
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Aromaticity Effects on the Profiles of the Lowest Triplet-State Potential-Energy Surfaces for Rotation about the CC Bonds of Olefins with Five-Membered Ring Substituents: An Example of the Impact of Baird's Rule by Zhu, Jun, Fogarty, Heather A, Möllerstedt, Helene, Brink, Maria, Ottosson, Henrik

“…A density functional theory study on olefins with five-membered monocyclic 4n and 4n+2 π-electron substituents (C4H3X; X=CH+, SiH+, BH, AlH, CH2, SiH2, O, S,…”
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Electronic Transitions in Conformationally Controlled Tetrasilanes with a Wide Range of SiSiSiSi Dihedral Angles by Tsuji, Hayato, Fogarty, Heather A., Ehara, Masahiro, Fukuda, Ryoichi, Casher, Deborah L., Tamao, Kohei, Nakatsuji, Hiroshi, Michl, Josef

“…Unlike π‐electron chromophores, the peralkylated n‐tetrasilane σ‐electron chromophore resembles a chameleon in that its electronic spectrum changes…”
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Corrigendum: Electronic Transitions in Conformationally Controlled Tetrasilanes with a Wide Range of SiSiSiSi Dihedral Angles by Tsuji, Hayato, Fogarty, Heather A., Ehara, Masahiro, Fukuda, Ryoichi, Casher, Deborah L., Tamao, Kohei, Nakatsuji, Hiroshi, Michl, Josef

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Cryptophane-Xenon Complexes in Organic Solvents Observed through NMR Spectroscopy by Huber, Gaspard, Beguin, Lætitia, Desvaux, Hervé, Brotin, Thierry, Fogarty, Heather A, Dutasta, Jean-Pierre, Berthault, Patrick

“…The interaction of xenon with cryptophane derivatives is analyzed by NMR by using either thermal or hyperpolarized noble gas. Twelve hosts differing by their…”
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A Water-Soluble Xe@cryptophane-111 Complex Exhibits Very High Thermodynamic Stability and a Peculiar 129Xe NMR Chemical Shift by Fairchild, Robert M, Joseph, Akil I, Holman, K. Travis, Fogarty, Heather A, Brotin, Thierry, Dutasta, Jean-Pierre, Boutin, Céline, Huber, Gaspard, Berthault, Patrick

“…The known xenon-binding (±)-cryptophane-111 (1) has been functionalized with six [(η5-C5Me5)RuII]+ ([Cp*Ru]+) moieties to give, in 89% yield, the first…”
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Peralkylated Tetrasilanes:  Conformational Dependence of the Photoelectron Spectrum by Fogarty, Heather A, Tsuji, Hayato, David, Donald E, Ottosson, Carl-Henrik, Ehara, Masahiro, Nakatsuji, Hiroshi, Tamao, Kohei, Michl, Josef

“…Photoelectron spectra of conformationally constrained methylated tetrasilanes 1−5 were measured, extending to the full 0−180 ° range the previously available…”
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Conformations of oligosilanes with ethyl and methyl substituents by Fogarty, Heather A, Ottosson, Carl-Henrik, Michl, Josef

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Triplet‐State Aromaticity of 4 n π‐Electron Monocycles: Analysis of Bifurcation in the π Contribution to the Electron Localization Function by Villaume, Sebastien, Fogarty, Heather A., Ottosson, Henrik

“…The π contribution to the electron localization function (ELF) is used to compare 4 n π‐ and (4 n +2)π‐electron annulenes, with particular focus on the…”
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A Water-Soluble Xe@cryptophane-111 Complex Exhibits Very High Thermodynamic Stability and a Peculiar 129 Xe NMR Chemical Shift by Fairchild, Robert M., Joseph, Akil I., Holman, K. Travis, Fogarty, Heather A., Brotin, Thierry, Dutasta, Jean-Pierre, Boutin, Céline, Huber, Gaspard, Berthault, Patrick

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σ Bonds: Electronic structure, photophysics, and photochemistry of oligosilanes by Fogarty, H. A., Casher, D. L., Imhof, Roman, Schepers, T., Rooklin, D. W., Michl, J.

“…The making and breaking of σ bonds is an integral part of almost all photochemical reactions. Yet, the electronic states of σ electrons are not nearly as well…”
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Triplet-state aromaticity of 4npi-electron monocycles: analysis of bifurcation in the pi contribution to the electron localization function by Villaume, Sebastien, Fogarty, Heather A, Ottosson, Henrik

“…The pi contribution to the electron localization function (ELF) is used to compare 4npi- and (4n+2)pi-electron annulenes, with particular focus on the…”
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Electronic excitation in conformers of peralkylated oligosilanes by Fogarty, Heather A

“…The strong relationship between the backbone conformation and the electronic structure of peralkylated linear oligosilanes was examined through the synthesis…”
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