Publications related to Why are sec-alkylperoxyl bimolecular self-reactions orders of magnitude faster than the analogous reactions of tert-alkylperoxyls? The unanticipated role of CH hydrogen bond donation

Adjusting the Local Arrangement of π‑Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge Transfer

Antonio Prlj, Jérôme Florian Gonthier, Eric Albert Georges Bremond, Hongguang Liu

We show that substituting quaterthiophene cores with strong H-bond aggregators, such as urea groups, provides an efficient way to adjust the mutual in-plane displacements of the semiconducting units and promote charge transfer. Our 2-D structure-property m ...

Amer Chemical Soc2014

Thermodynamics, structure, and charge state of hydrogen-vacancy complexes in delta-plutonium

Michael Frederick Francis

Hydrogen-vacancy complexes can form in a material due to the exothermic binding of hydrogen atoms to vacancy sites. We explore the structure and electronic properties of hydrogen-vacancy complexes in delta-Pu using a density functional theory supercell app ...

American Physical Society2014

Evidence for hydrogen generation in laser- or spark-induced cavitation bubbles

Mohamed Farhat, Marc Tinguely

The growing use of focused lasers or electric sparks to generate cavitation bubbles raises concerns about the possible alteration of gas content during the initiation process and its effect on bubble dynamics. We provide experimental evidence that hydrogen ...

American Institute of Physics2013

Complex Interplay and Hierarchy of Interactions in Two-Dimensional Supramolecular Assemblies

Harald Brune, Marta Canas Ventura

In order to address the interplay of hydrogen bonding, dipolar interactions, and metal coordination, we have investigated the two-dimensional mono- and bicomponent self-assembly of three closely related diaminotriazine-based molecular building blocks and a ...

American Chemical Society2011

Chiral Biphenyldicarboxylic Acid Networks Stabilized by Hydrogen Bonding

The self-assembly of 4,4′-biphenyldicarboxylic acid on a Au(111) surface is investigated by means of in situ ultra-high-vacuum scanning tunneling microscopy. Three types of open networks with increasing interpore distance are observed. Experiments and theo ...

American Chemical Society2010

An Internal Fluorescent Probe Based on Anthracene to Evaluate Cation-Anion Interactions in Imidazolium Salts

Paul Joseph Dyson, Rosario Scopelliti, Zhaofu Fei, Christian Hartinger, Wee Han Ang, Xuemei Yang

A series of fluorescent imidazolium-based salts contg. the cation [AnCH2MeIm]+ (in which An=anthracene and Im=the imidazolium cation) with Cl-, BF4-, PF6-, SO3CF3-, [N(CN)2]-, [N(SO2CF3)2]-, or PhBF3- anions have been prepd. and characterized. X-ray diffra ...

2010

Desulfinylation of Prop-2-enesulfinic Acid: Experimental Results and Mechanistic Theoretical Analysis

Pierre Vogel, Dean Markovic

The potential energy surfaces of the desulfinylation of prop-2-enesulfinic acid (13) in CH2Cl2 solution at -15 degrees C have been explored by quantum calculations and analyzed with kinetic data obtained for the reaction in absence or presence of additives ...

2009

Three-Phase Catalytic Hydrogenation of a Functionalized Alkyne: Mass Transfer and Kinetic Studies with in Situ Hydrogen Monitoring

Albert Renken, Lioubov Kiwi, Martin Grasemann

Systematic studies of mass transfer interactions with intrinsic reaction kinetics were performed for the threephase selective hydrogenation of 2-methyl-3-butyn-2-ol (MBY) to 2-methyl-3-buten-2-ol (MBE) over a modified Pd/CaC

{O}_{3}

catalyst under solvent ...

2008

Proton dynamics in superprotonic CsHSO(4)

Nicola Marzari

We present a detailed study of proton dynamics in the hydrogen-bonded superprotonic conductor CsHSO(4) from first-principles molecular dynamics simulations, isolating the subtle interplay between the dynamics of the O-H chemical bonds, the O center dot cen ...

2007

Hydrogen bonding and coordination in normal and supercritical water from x-ray inelastic scattering

Nicola Marzari

A direct measure of hydrogen bonding in water under conditions ranging from the normal state to the supercritical regime is derived from first-principles calculations for the Compton scattering of inelastically scattered x rays. First, we show that a measu ...

2007

Why are sec-alkylperoxyl bimolecular self-reactions orders of magnitude faster than the analogous reactions of tert-alkylperoxyls? The unanticipated role of CH hydrogen bond donation

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Adjusting the Local Arrangement of π‑Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge Transfer

Thermodynamics, structure, and charge state of hydrogen-vacancy complexes in delta-plutonium

Evidence for hydrogen generation in laser- or spark-induced cavitation bubbles

Complex Interplay and Hierarchy of Interactions in Two-Dimensional Supramolecular Assemblies

Chiral Biphenyldicarboxylic Acid Networks Stabilized by Hydrogen Bonding

An Internal Fluorescent Probe Based on Anthracene to Evaluate Cation-Anion Interactions in Imidazolium Salts

Desulfinylation of Prop-2-enesulfinic Acid: Experimental Results and Mechanistic Theoretical Analysis

Three-Phase Catalytic Hydrogenation of a Functionalized Alkyne: Mass Transfer and Kinetic Studies with in Situ Hydrogen Monitoring

Proton dynamics in superprotonic CsHSO(4)

Hydrogen bonding and coordination in normal and supercritical water from x-ray inelastic scattering

Proton dynamics in superprotonic CsHSO(4)

Chiral Biphenyldicarboxylic Acid Networks Stabilized by Hydrogen Bonding

Thermodynamics, structure, and charge state of hydrogen-vacancy complexes in delta-plutonium

Adjusting the Local Arrangement of π‑Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge Transfer

Evidence for hydrogen generation in laser- or spark-induced cavitation bubbles

Complex Interplay and Hierarchy of Interactions in Two-Dimensional Supramolecular Assemblies

An Internal Fluorescent Probe Based on Anthracene to Evaluate Cation-Anion Interactions in Imidazolium Salts

Desulfinylation of Prop-2-enesulfinic Acid: Experimental Results and Mechanistic Theoretical Analysis

Three-Phase Catalytic Hydrogenation of a Functionalized Alkyne: Mass Transfer and Kinetic Studies with in Situ Hydrogen Monitoring

Hydrogen bonding and coordination in normal and supercritical water from x-ray inelastic scattering