Search Results - "Rappé, Anthony K"

Hydrogen Bond Enhanced Halogen Bonds: A Synergistic Interaction in Chemistry and Biochemistry by Riel, Asia Marie S, Rowe, Rhianon K, Ho, Ethan N, Carlsson, Anna-Carin C, Rappé, Anthony K, Berryman, Orion B, Ho, Pui Shing

“…Conspectus The halogen bond (XB) has become an important tool for molecular design in all areas of chemistry, including crystal and materials engineering and…”
Get full text

Highly Strained Iron(II) Polypyridines: Exploiting the Quintet Manifold To Extend the Lifetime of MLCT Excited States by Shepard, Samuel G, Fatur, Steven M, Rappé, Anthony K, Damrauer, Niels H

“…Halogen substitution at the 6 and 6″ positions of terpyridine (6,6″-Cl2-2,2:6′,2″-terpyridine = dctpy) is used to produce a room-temperature high-spin…”
Get full text

Dicyanamide Anion Reports on Water Induced Local Structural and Dynamic Heterogeneity in Ionic Liquid Mixtures by Tibbetts, Clara A., Wyatt, Autumn B., Luther, Bradley M., Rappé, Anthony K., Krummel, Amber T.

“…The effects of limited amounts (under 21.6% χWater) of water on 1-butyl-3-methylimidazolium tetrafluoroborate (BmimBF4) and 1-butyl-3-methylimidazolium…”
Get full text

A Reduced Generalized Force Field for Biological Halogen Bonds by Ford, Melissa Coates, Rappé, Anthony K, Ho, P. Shing

“…The halogen bond (or X-bond) is a noncovalent interaction that is increasingly recognized as an important design tool for engineering protein–ligand…”
Get full text

The Mechanism of C–H Bond Oxidation by Aqueous Permanganate by Blotevogel, Jens, Rappé, Anthony K, Mayeno, Arthur N, Sale, Tom C, Borch, Thomas

“…The permanganate ion (MnO4 –) has been widely used as a reagent for water treatment for over a century. It is a strong enough oxidant to activate…”
Get full text

Doublet Ground State in a Vanadium(II) Complex: Redox and Coordinative Noninnocence of Tripodal Ligand Architecture by Joyce, Justin P, Portillo, Romeo I, Rappé, Anthony K, Shores, Matthew P

“…We report on the geometric and electronic structures of a series of V2+/3+ tren-bridged iminopyridine complexes [tren = tris­(2-aminoethyl)­amine] that enable…”
Get full text

Electronic Structures of Cr(III) and V(II) Polypyridyl Systems: Undertones in an Isoelectronic Analogy by Joyce, Justin P, Portillo, Romeo I, Nite, Collette M, Nite, Jacob M, Nguyen, Michael P, Rappé, Anthony K, Shores, Matthew P

“…A recently reported description of the photophysical properties of V2+ polypyridyl systems has highlighted several distinctions between isoelectronic, d3,…”
Get full text

Isotopomeric Elucidation of the Mechanism of Temperature Sensitivity in 59Co NMR Molecular Thermometers by Ozvat, Tyler M, Rappé, Anthony K, Zadrozny, Joseph M

“…Understanding the mechanisms governing temperature-dependent magnetic resonance properties is essential for enabling thermometry via magnetic resonance…”
Get full text

Thermal Destruction Pathways and Kinetics for NTf2 and Longer-Chain Bis(perfluoroalkanesulfonyl)imides (Bis-FASIs) by Blotevogel, Jens, Lu, Wenchao, Rappé, Anthony K.

“…A growing number of recent studies have reported the global environmental occurrence of bis­(perfluoroalkanesulfonyl)­imides (bis-FASIs). While shorter-chain…”
Get full text

Evidence for Reagent-Induced Spin-State Switching in Tripodal Fe(II) Iminopyridine Complexes by Ozumerzifon, Tarik J, Higgins, Robert F, Joyce, Justin P, Kolanowski, Jacek L, Rappé, Anthony K, Shores, Matthew P

“…We present evidence of a spin-state change that accompanies desilylation reactions performed on two related Fe­(II) iminopyridine coordination complexes. To…”
Get full text

Force Field Model of Periodic Trends in Biomolecular Halogen Bonds by Scholfield, Matthew R, Ford, Melissa Coates, Vander Zanden, Crystal M, Billman, M. Marie, Ho, P. Shing, Rappé, Anthony K

“…The study of the noncovalent interaction now defined as a halogen bond (X-bond) has become one of the fastest growing areas in experimental and theoretical…”
Get full text

Scalable Anisotropic Shape and Electrostatic Models for Biological Bromine Halogen Bonds by Carter, Megan, Rappé, Anthony K, Ho, P. Shing

“…Halogens are important substituents of many drugs and secondary metabolites, but the structural and thermodynamic properties of their interactions are not…”
Get full text

Detection of an Energy-Transfer Pathway in Cr-Photoredox Catalysis by Higgins, Robert F, Fatur, Steven M, Damrauer, Niels H, Ferreira, Eric M, Rappé, Anthony K, Shores, Matthew P

“…We observe photocatalyst-based regioselectivity distinctions in Diels–Alder reactions using an electron-poor dienophile. We find that one complex,…”
Get full text

Hot topic: thermal treatment of per- and polyfluoroalkyl substances by Zgonc, David, Ramos, Pia, Gao, Yifan, Hoek, Eric M V, Blotevogel, Jens, Rappé, Anthony K, Mahendra, Shaily

“…Per- and polyfluoroalkyl substances’ (PFAS) unique chemical properties define modern expectations of synthetic chemistry for diverse consumer products and…”
Get full text

Structural and Electronic Comparison of 1st Row Transition Metal Complexes of a Tripodal Iminopyridine Ligand by McDaniel, Ashley M, Rappé, Anthony K, Shores, Matthew P

“…We report the preparation and characterization of a series of divalent 3d transition metal complexes (Cr to Zn, 1–7), featuring the multidentate, tripodal…”
Get full text

Topological and Electronic Influences on Magnetic Exchange Coupling in Fe(III) Ethynylbenzene Dendritic Building Blocks by Hoffert, Wesley A, Rappé, Anthony K, Shores, Matthew P

“…Significant variance in the magnitude of reported exchange coupling parameters (both experimental and computed) for paramagnetic transition…”
Get full text

Density Functional Theory Study of Small Vanadium Oxide Clusters by Jakubikova, Elena, Rappé, Anthony K, Bernstein, Elliot R

“…Density functional theory is employed to study structure and stability of small neutral vanadium oxide clusters in the gas phase. BPW91/LANL2DZ level of theory…”
Get full text

Syntheses and Photophysical Investigations of Cr(III) Hexadentate Iminopyridine Complexes and Their Tris(Bidentate) Analogues by McDaniel, Ashley M, Tseng, Huan-Wei, Hill, Ethan A, Damrauer, Niels H, Rappé, Anthony K, Shores, Matthew P

“…We report the preparation, photophysical characterization, and computed excited state energies for a family of Cr(III) complexes based on iminopyridine (impy)…”
Get full text

Unusual Electronic Effects Imparted by Bridging Dinitrogen: an Experimental and Theoretical Investigation by Hoffert, Wesley A, Rappé, Anthony K, Shores, Matthew P

“…We describe the preparation, structural and magnetic characterizations, and electronic structure calculations for a redox-related family of dinitrogen-bridged…”
Get full text

Uncovering the Roles of Oxygen in Cr(III) Photoredox Catalysis by Higgins, Robert F, Fatur, Steven M, Shepard, Samuel G, Stevenson, Susan M, Boston, David J, Ferreira, Eric M, Damrauer, Niels H, Rappé, Anthony K, Shores, Matthew P

“…A combined experimental and theoretical investigation aims to elucidate the necessary roles of oxygen in photoredox catalysis of radical cation based…”
Get full text