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Title: Reactivity descriptors in acid catalysis: acid strength, proton affinity and host–guest interactions

Journal Article · · ChemComm
DOI:https://doi.org/10.1039/D0CC02593C· OSTI ID:1634173
ORCiD logo [1];  [2]
  1. Department of Chemical and Biological Engineering, Tufts University, Medford, USA
  2. Department of Chemical Engineering, University of California at Berkeley, Chemical Sciences Division, E.O. Lawrence Berkeley National Laboratory, Berkeley

Acid strength and proton affinity, the independent properties of catalysts and molecules, are incomplete descriptors of because cations and conjugate anions reorganize their charges as they interact as bound intermediates and transition states.

Sponsoring Organization:
USDOE
Grant/Contract Number:
AC05-76RL0-1830
OSTI ID:
1634173
Journal Information:
ChemComm, Journal Name: ChemComm Vol. 56 Journal Issue: 54; ISSN 1359-7345
Publisher:
Royal Society of Chemistry (RSC)Copyright Statement
Country of Publication:
United Kingdom
Language:
English
Citation Metrics:
Cited by: 21 works
Citation information provided by
Web of Science

References (96)

A SERIES OF SIMPLE BASIC INDICATORS. I. THE ACIDITY FUNCTIONS OF MIXTURES OF SULFURIC AND PERCHLORIC ACIDS WITH WATER 1 journal July 1932
Enthalpies and Entropies of Adsorption on Well-Defined Oxide Surfaces: Experimental Measurements journal December 2012
Selective conversion of acetone to isobutene and acetic acid on aluminosilicates: Kinetic coupling between acid-catalyzed and radical-mediated pathways journal April 2018
Conceptual DFT: the chemical relevance of higher response functions journal January 2008
Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations journal January 2009
On the Role of the Pore Size and Tortuosity for Sorption of Alkanes in Molecular Sieves journal February 1997
The Strength of Brønsted Acid Sites in Microporous Aluminosilicates journal August 2015
Periodic boundary conditions in ab initio calculations journal February 1995
Combining quantum mechanics and interatomic potential functions inab initio studies of extended systems journal January 2000
Predicting the Proton Affinities of H 2 O and NH 3 journal April 1998
Periodic DFT investigation of the effect of aluminium content on the properties of the acid zeolite H-FER journal January 2010
Isolation of the Copper Redox Steps in the Standard Selective Catalytic Reduction on Cu-SSZ-13 journal September 2014
DFT Study of the Isomerization of Hexyl Species Involved in the Acid-Catalyzed Conversion of 2-Methyl-Pentene-2 journal January 1999
Functional assessment of the strength of solid acid catalysts journal May 2009
Ab initiomolecular dynamics for liquid metals journal January 1993
Correlating Acid Properties and Catalytic Function: A First-Principles Analysis of Alcohol Dehydration Pathways on Polyoxometalates journal January 2009
A scale of electronegativity based on electrostatic force journal January 1958
A novel effect of shape selectivity: Molecular traffic control in zeolite ZSM-5 journal October 1980
Quantum chemical study of the electronic structure and geometry of surface alkoxy groups as probable active intermediates of heterogeneous acidic catalysts: What are the adsorbed carbenium ions? journal September 1989
Density Functional Theory Study of Proton Mobility in Zeolites:  Proton Migration and Hydrogen Exchange in ZSM-5 journal August 2000
Catalytic diversity conferred by confinement of protons within porous aluminosilicates in Prins condensation reactions journal August 2017
Benchmark First-Principles Calculations of Adsorbate Free Energies journal January 2018
Elucidating the hard/soft acid/base principle: A perspective based on half-reactions journal May 2006
Struktur und Deformation der Elektronenh�llen in ihrer Bedeutung f�r die chemischen und optischen Eigenschaften anorganischer Verbindungen journal March 1923
The nature of adsorbed carbenium ions as active intermediates in catalysis by solid acids journal December 1991
Calculation of electrostatic interaction energies in molecular dimers from atomic multipole moments obtained by different methods of electron density partitioning journal May 2004
State of the art and future challenges of zeolites as catalysts journal May 2003
Effects of Void Environment and Acid Strength on Alkene Oligomerization Selectivity journal September 2016
A density functional theory study of the alkylation of isobutane with butene over phosphotungstic acid journal November 2006
The n -Butonium Cation ( n -C 4 H 11 + ):  The Potential Energy Surface of Protonated n -Butane journal July 2000
Mechanistic origins of the high-pressure inhibition of methanol dehydration rates in small-pore acidic zeolites journal December 2019
Absolute hardness: companion parameter to absolute electronegativity journal December 1983
Effects of Charge, Size, and Shape of Transition States, Bound Intermediates, and Confining Voids in Reactions of Alkenes on Solid Acids journal August 2018
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Acid strength and metal-acid proximity effects on methylcyclohexane ring contraction turnover rates and selectivities journal December 2016
Industrial application of solid acid–base catalysts journal May 1999
Microcalorimetric study of the acidity and basicity of metal oxide surfaces journal August 1990
Heterogeneity of Brønsted Acidic Sites in Faujasite Type Zeolites due to Aluminum Content and Framework Structure journal August 1998
Hindered Translator and Hindered Rotor Models for Adsorbates: Partition Functions and Entropies journal April 2016
Mechanistic interpretation of the effects of acid strength on alkane isomerization turnover rates and selectivity journal November 2014
Isomerization and β-scission reactions of alkanes on bifunctional metal-acid catalysts: Consequences of confinement and diffusional constraints on reactivity and selectivity journal December 2018
The influence of oxonium ion and carbenium ion stabilities on the Alcohol/H-ZSM-5 interaction*1 journal April 1986
The catalytic diversity of zeolites: confinement and solvation effects within voids of molecular dimensions journal January 2013
The Roles of Entropy and Enthalpy in Stabilizing Ion-Pairs at Transition States in Zeolite Acid Catalysis journal August 2011
A Universal Descriptor for the Entropy of Adsorbed Molecules in Confined Spaces journal September 2018
Influence of Dipole–Dipole Interactions on Coverage-Dependent Adsorption: CO and NO on Pt(111) journal May 2012
Catalytic consequences of acid strength in the conversion of methanol to dimethyl ether journal February 2011
Relationship between Differential Heats of Adsorption and Brønsted Acid Strengths of Acidic Zeolites:  H-ZSM-5 and H-Mordenite journal January 1996
A perspective on catalysis in solid acids journal July 2019
Some uses of the polar molecule concept in elementary chemistry journal March 1936
Liquid-Phase Catalytic Processing of Biomass-Derived Oxygenated Hydrocarbons to Fuels and Chemicals journal September 2007
Acidity Differences between Inorganic Solids Induced by Their Framework Structure. A Combined Quantum Mechanics/Molecular Mechanics ab Initio Study on Zeolites journal February 1998
The Acidity of Zeolites: Concepts, Measurements and Relation to Catalysis: A Review on Experimental and Theoretical Methods for the Study of Zeolite Acidity journal October 2013
Ionic and Covalent Stabilization of Intermediates and Transition States in Catalysis by Solid Acids journal October 2014
Methanol Oxidative Dehydrogenation on Oxide Catalysts: Molecular and Dissociative Routes and Hydrogen Addition Energies as Descriptors of Reactivity journal November 2014
Quantum-chemistry of zeolite acidity journal November 1997
Calorimetric Study of Alcohol and Nitrile Adsorption Complexes in H-ZSM-5 journal May 1997
What do we know about the acidity of solid acids? journal January 1999
Consequences of Acid Strength and Diffusional Constraints for Alkane Isomerization and β-Scission Turnover Rates and Selectivities on Bifunctional Metal-Acid Catalysts journal October 2018
Kinetic and Theoretical Insights into the Mechanism of Alkanol Dehydration on Solid Brønsted Acid Catalysts journal February 2016
Stability of bound species during alkene reactions on solid acids journal May 2017
Predicting Absolute and Site Specific Acidities for Zeolite Catalysts by a Combined Quantum Mechanics/Interatomic Potential Function Approach journal November 1997
Density-functional theory characterization of acid sites in chabazite journal October 2004
Classical Electrostatics for Biomolecular Simulations journal August 2013
Acid strength of zeolitic Brønsted sites—Dependence on dielectric properties journal February 2019
Kinetic, Spectroscopic, and Theoretical Assessment of Associative and Dissociative Methanol Dehydration Routes in Zeolites journal September 2014
Determination of noncovalent interaction energies from electronic densities journal May 2004
Characterization of acid-base catalysts through model reactions journal March 2018
Consistent treatment of charged systems within periodic boundary conditions: The projector augmented-wave and pseudopotential methods revisited journal January 2014
Computationally Exploring Confinement Effects in the Methane-to-Methanol Conversion Over Iron-Oxo Centers in Zeolites journal November 2016
Protonated Isobutane. A Theoretical ab Initio Study of the Isobutonium Cations journal June 1997
A New Electroaffinity Scale; Together with Data on Valence States and on Valence Ionization Potentials and Electron Affinities journal November 1934
Potential Energy Surface of the C 3 H 9 + Cations. Protonated Propane journal April 1998
The confinement effect in zeolites journal June 2009
Consequences of Acid Strength for Isomerization and Elimination Catalysis on Solid Acids journal May 2009
Impact of Zeolites on the Petroleum and Petrochemical Industry journal May 2009
Mechanistic Details and Reactivity Descriptors in Oxidation and Acid Catalysis of Methanol journal December 2014
Inorganic molecular sieves: Preparation, modification and industrial application in catalytic processes journal July 2011
Acid strength and solvation in catalysis by MFI zeolites and effects of the identity, concentration and location of framework heteroatoms journal April 2014
Forces in Molecules journal August 1939
Zeolite acid strength and reaction mechanisms in catalysis journal January 2002
Gas-Phase Acidities of Some Neutral Brønsted Superacids:  A DFT and ab Initio Study journal May 2000
Catalysis by Heteropoly Compounds .XXII. Reactions of Esters and Esterification Catalyzed by Heteropolyacids in a Homogeneous Liquid-Phase Effects of the Central Atom of Heteropolyanions Having Tungsten as the Addenda Atom journal October 1993
Mechanism of Isobutanal–Isobutene Prins Condensation Reactions on Solid Brønsted Acids journal October 2016
Comparison of the Acidic Properties of H-[Al]ZSM-5, H-[Fe]ZSM-5, and H-[Ga]ZSM-5 Using Microcalorimetry, Hexane Cracking, and Propene Oligomerization journal May 1995
Inorganic Solid Acids and Their Use in Acid-Catalyzed Hydrocarbon Reactions journal May 1995
Reactivity Theory of Zeolitic Broensted Acidic Sites journal May 1995
DFT studies on the location and acid strength of Brönsted acid sites in MCM-22 zeolite journal February 2006
Pauli Repulsions Exist Only in the Eye of the Beholder journal March 2006
Substituent Effects and Molecular Descriptors of Reactivity in Condensation and Esterification Reactions of Oxygenates on Acid–Base Pairs at TiO 2 and ZrO 2 Surfaces journal September 2016
Hard and Soft Acids and Bases journal November 1963
Toward More Complete Descriptors of Reactivity in Catalysis by Solid Acids journal July 2016
Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111) journal December 1992
Implications of Transition State Confinement within Small Voids for Acid Catalysis journal July 2014
Factors Controlling the Acidity of Zeolites journal December 2014
Characterization of acid catalysts by means of model reactions journal May 1990

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