Search Results - "Klein, Roger A."

Definition of the hydrogen bond (IUPAC Recommendations 2011) by Arunan, Elangannan, Desiraju, Gautam R., Klein, Roger A., Sadlej, Joanna, Scheiner, Steve, Alkorta, Ibon, Clary, David C., Crabtree, Robert H., Dannenberg, Joseph J., Hobza, Pavel, Kjaergaard, Henrik G., Legon, Anthony C., Mennucci, Benedetta, Nesbitt, David J.

“…A novel definition for the hydrogen bond is recommended here. It takes into account the theoretical and experimental knowledge acquired over the past century…”
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Defining the hydrogen bond: An account (IUPAC Technical Report) by Arunan, Elangannan, Desiraju, Gautam R., Klein, Roger A., Sadlej, Joanna, Scheiner, Steve, Alkorta, Ibon, Clary, David C., Crabtree, Robert H., Dannenberg, Joseph J., Hobza, Pavel, Kjaergaard, Henrik G., Legon, Anthony C., Mennucci, Benedetta, Nesbitt, David J.

“…The term “hydrogen bond” has been used in the literature for nearly a century now. While its importance has been realized by physicists, chemists, biologists,…”
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Anti-Electrostatic Hydrogen Bonds by Weinhold, Frank, Klein, Roger A.

“…Ab initio and hybrid density functional techniques were employed to characterize a surprising new class of H‐bonded complexes between ions of like charge…”
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What is a hydrogen bond? Mutually consistent theoretical and experimental criteria for characterizing H-bonding interactions by Weinhold, Frank, Klein, Roger A.

“…The maturity of a science can be measured in terms of successively improved operational definitions of its terms of reference. From this perspective, the…”
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Improved General Understanding of the Hydrogen-Bonding Phenomena: A Reply by Weinhold, F., Klein, Roger A.

“…Hydrogen bonds: Ab initio and hybrid density functional techniques were employed to characterize H‐bonded complexes between ions of like charge (see picture)…”
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What Is a Hydrogen Bond? Resonance Covalency in the Supramolecular Domain by Weinhold, Frank, Klein, Roger A

“…We address the broader conceptual and pedagogical implications of recent recommendations of the International Union of Pure and Applied Chemistry (IUPAC)…”
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Addendum: Anti-Electrostatic Hydrogen Bonds by Weinhold, Frank, Klein, Roger A.

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Effect of Plasma and Blood Donations on Levels of Perfluoroalkyl and Polyfluoroalkyl Substances in Firefighters in Australia: A Randomized Clinical Trial by Gasiorowski, Robin, Forbes, Miriam K, Silver, Gabriel, Krastev, Yordanka, Hamdorf, Brenton, Lewis, Barry, Tisbury, Michael, Cole-Sinclair, Merrole, Lanphear, Bruce P, Klein, Roger A, Holmes, Nigel, Taylor, Mark Patrick

“…Elevated levels of blood perfluoroalkyl and polyfluoroalkyl substances (PFASs) have been associated with a range of adverse health outcomes. Firefighters have…”
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Electron Density Topological Analysis of Hydrogen Bonding in Glucopyranose and Hydrated Glucopyranose by Klein, Roger A

“…Topological analysis of the electron density profiles and the atomic basin integration data for the most energetically favorable 4C1 and 1C4 conformers of…”
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Crystalline ethane-1,2-diol does not have intra-molecular hydrogen bonding: Experimental and theoretical charge density studies by Chopra, Deepak, Guru Row, Tayur N., Arunan, Elangannan, Klein, Roger A.

“…The X-ray structure and electron density distribution of ethane-1,2-diol (ethylene glycol), obtained at a resolution extending to 1.00 Å −1 in sin θ/ λ (data…”
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Hydrogen bonding in diols and binary diol–water systems investigated using DFT methods. II. Calculated infrared OH‐stretch frequencies, force constants, and NMR chemical shifts correlate with hydrogen bond geometry and electron density topology. A reevaluation of geometrical criteria for hydrogen bonding by Klein, Roger A.

“…Although the two hydroxyl groups in 1,2‐diols interact as evidenced by NMR and IR spectroscopic shifts, electron density topological analysis has shown a bond…”
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Ab initio conformational studies on diols and binary diol-water systems using DFT methods. Intramolecular hydrogen bonding and 1:1 complex formation with water by Klein, Roger A.

“…Studies on the conformational equilibrium for the following diols, ethane‐1,2‐diol (12EG, CAS 107‐21‐1), 2R‐D‐(−)‐propane‐1,2‐diol (12PG, CAS 4254‐14‐2),…”
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Oligosaccharyltransferase is highly specific for the hydroxy amino acid in Asn-Xaa-Thr/Ser by Breuer, Wilhelm, Klein, Roger A, Hardt, Birgit, Bartoschek, Achim, Bause, Ernst

“…Pig liver oligosaccharyltransferase (OST), which is involved in the en bloc transfer of the Dol-PP-linked GlcNAc 2-Man 9-Glc 3 precursor on to asparagine…”
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Anti-Electrostatic Hydrogen Bonds by Weinhold, Frank, Klein, Roger A.

“…Ab initio and hybrid density functional techniques were employed to characterize a surprising new class of H‐bonded complexes between ions of like charge…”
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Modeling the Oxidative Degradation of Azo Dyes:  A Density Functional Theory Study by Özen, Alimet S, Aviyente, Viktorya, Klein, Roger A

“…In this paper, we show, using DFT methods, reactivity indices, and electron density topology, that oxidative degradation of azo dyes occurs through the…”
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Ab Initio Calculations of 17O NMR-Chemical Shifts for Water. The Limits of PCM Theory and the Role of Hydrogen-Bond Geometry and Cooperativity by Klein, Roger A, Mennucci, Benedetta, Tomasi, Jacopo

“…We demonstrate here that it is possible to calculate with reasonable accuracy the 17O-chemical shift for the gas-to-liquid phase change for water using density…”
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Addendum: Anti-Electrostatic Hydrogen Bonds by Weinhold, Frank, Klein, Roger A.

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Re-examination of the Solvolysis of Acyl Chlorides. Rethinking the Role of Both Carbonyl and Chloride by Zottola, Mark A, Klein, Roger A

“…This letter describes a computational investigation into the hydrolysis mechanism of carbonyl compounds. Hydrolysis has previously been thought to be a very…”
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Modified van der Waals atomic radii for hydrogen bonding based on electron density topology by Klein, Roger A.

“…Modified van der Waals (VDW) atomic radii for hydrogen, nitrogen and, based on the electron density contours for the ground state atoms are more suitable for…”
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Binary Diol−Water Systems Studied by 17O Nuclear Magnetic Resonance Spectroscopy. Interpretation of the Effect of Diol Structure on 17O-Water Chemical Shift. Formation of Networks of Water Molecules Stabilized by Weak C−H···O Interactions by Klein, Roger A, Pacheco, Victor

“…The chemical shift for 17O-labeled water in binary diol−water systems shows two types of dependency on mole fraction, determined by the structure of the diol…”
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