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Activation of C−H and C−C Bonds by an Acidic Zeolite: A Density Functional Study

https://doi.org/10.1021/jp9523231
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Ab initio molecular orbital theory
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Theoretical determination of proton affinity differences in zeolites
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Transformation of Lower Alkanes into Aromatic Hydrocarbons over ZSM-5 Zeolites
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Inhomogeneous Electron Gas
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Self-Consistent Equations Including Exchange and Correlation Effects
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Density-functional exchange-energy approximation with correct asymptotic behavior
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Density-functional approximation for the correlation energy of the inhomogeneous electron gas
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Correlation between initial heats of adsorption and structural parameters of molecular sieves with different chemical composition - a calorimetric study

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Identification of the Reaction Sequence of the MTO Initiation Mechanism Using Ab Initio-Based Kinetics
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A Topological Study of the Transition States of the Hydrogen Exchange and Dehydrogenation Reactions of Methane on a Zeolite Cluster
inferred← citeshttps://doi.org/10.1021/jp0129030openalex-snapshot
Properties of C−C Bonds in n -Alkanes: Relevance to Cracking Mechanisms
inferred← citeshttps://doi.org/10.1021/jp037149sopenalex-snapshot
A Topological Study of the Transition States of the Hydrogen Exchange and Dehydrogenation Reactions of Ethane on a Zeolite Cluster
inferred← citeshttps://doi.org/10.1021/jp0461955openalex-snapshot
Modeling the Local Structure and Energetics of Protozeolitic Nanoclusters in Hydrothermally Stable Aluminosilicate Mesostructures
inferred← citeshttps://doi.org/10.1021/jp0489875openalex-snapshot
Role of Rare Earth Cations in Y Zeolite for Hydrocarbon Cracking
inferred← citeshttps://doi.org/10.1021/jp054037nopenalex-snapshot
In Situ 1H and 13C MAS NMR Kinetic Study of the Mechanism of H/D Exchange for Propane on Zeolite H−ZSM-5
inferred← citeshttps://doi.org/10.1021/jp054605zopenalex-snapshot
Reactivity of Alkanes on Zeolites: A Computational Study of Propane Conversion Reactions
inferred← citeshttps://doi.org/10.1021/jp1067523openalex-snapshot
High-Temperature Decomposition of Brønsted Acid Sites in Gallium-Substituted Zeolites
inferred← citeshttps://doi.org/10.1021/jp204398ropenalex-snapshot
Hydrogen H/D Exchange and Activation of C1–n-C4 Alkanes on Ga-Modified Zeolite BEA Studied with 1H Magic Angle Spinning Nuclear Magnetic Resonance in Situ
inferred← citeshttps://doi.org/10.1021/jp302960wopenalex-snapshot
Influence of Acid Strength and Confinement Effect on the Ethylene Dimerization Reaction over Solid Acid Catalysts: A Theoretical Calculation Study
inferred← citeshttps://doi.org/10.1021/jp303321sopenalex-snapshot
Accurate Prediction of Hydrocarbon Interactions with Zeolites Utilizing Improved Exchange-Correlation Functionals and QM/MM Methods: Benchmark Calculations of Adsorption Enthalpies and Application to Ethene Methylation by Methanol
inferred← citeshttps://doi.org/10.1021/jp307558uopenalex-snapshot
Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5
inferred← citeshttps://doi.org/10.1021/jp4006795openalex-snapshot
Methane Activation and Transformation on Ag/H-ZSM-5 Zeolite Studied with Solid-State NMR
inferred← citeshttps://doi.org/10.1021/jp7112363openalex-snapshot
Benchmark Data for Interactions in Zeolite Model Complexes and Their Use for Assessment and Validation of Electronic Structure Methods
inferred← citeshttps://doi.org/10.1021/jp802162hopenalex-snapshot
Kinetics of H/D Exchange for n-Butane on Zeolite H-ZSM-5 Studied with 1H MAS NMR In Situ
inferred← citeshttps://doi.org/10.1021/jp807008topenalex-snapshot
Potential for C−H Activation in CH4Utilizing a CuMFI-Type Zeolite as a Catalyst
inferred← citeshttps://doi.org/10.1021/jp8079167openalex-snapshot
Selective Decomposition of Alkyl Hydroperoxides on H-Type Zeolite via a Concerted Approach
inferred← citeshttps://doi.org/10.1021/jp911732popenalex-snapshot
Effect of the Zeolite Nanocavity on the Reaction Mechanism of n-Hexane Cracking: A Density Functional Theory Study
inferred← citeshttps://doi.org/10.1021/jp9616223openalex-snapshot
Quantum-Chemical Justification of the Zeolite Acid Strength Measurement by Infrared Spectroscopy
inferred← citeshttps://doi.org/10.1021/jp962006+openalex-snapshot
Theoretical Study of the Mechanism of Surface Methoxy and Dimethyl Ether Formation from Methanol Catalyzed by Zeolitic Protons
inferred← citeshttps://doi.org/10.1021/jp9629203openalex-snapshot
Generation of Carbenes during Methanol Conversion over Brönsted Acidic Aluminosilicates. A Computational Study
inferred← citeshttps://doi.org/10.1021/jp963242nopenalex-snapshot
Thermal Rates of Hydrogen Exchange of Methane with Zeolite: A Direct ab Initio Dynamics Study on the Importance of Quantum Tunneling Effects
inferred← citeshttps://doi.org/10.1021/jp964055sopenalex-snapshot
Density Functional and Hartree−Fock Calculations on the Cyclopropane Ring Intermediates Involved in the Zeolite-Catalyzed Skeletal Isomerization of Hydrocarbons and in the Carbon Isotope Scrambling in 2-Propyl Cation
inferred← citeshttps://doi.org/10.1021/jp973203ropenalex-snapshot
Cracking of Hydrocarbons on Zeolite Catalysts: Density Functional and Hartree−Fock Calculations on the Mechanism of the β-Scission Reaction
inferred← citeshttps://doi.org/10.1021/jp990555kopenalex-snapshot
Reactivity of Alkanes on Zeolites: A Theoretical ab Initio Study of the H/H Exchange
inferred← citeshttps://doi.org/10.1021/jp993194hopenalex-snapshot
Ab Initio and Density Functional Study of the Activation Barrier for Ethane Cracking in Cluster Models of Zeolite H-ZSM-5
inferred← citeshttps://doi.org/10.1021/jp993287zopenalex-snapshot
Types of Dependence of Self-Diffusivity on Sorbate Concentration in Parameter Space: A Two-Dimensional Lattice Gas Study
inferred← citeshttps://doi.org/10.1021/jp993414ropenalex-snapshot
Activation of Small Alkanes in Ga-Exchanged Zeolites: A Quantum Chemical Study of Ethane Dehydrogenation
inferred← citeshttps://doi.org/10.1021/jp9943427openalex-snapshot
Density Functional Theory Study of Proton Mobility in Zeolites: Proton Migration and Hydrogen Exchange in ZSM-5
inferred← citeshttps://doi.org/10.1023/a:1008279021220openalex-snapshot
Molecular Dynamics Studies of Light Hydrocarbons Diffusion in Zeolites
inferred← citeshttps://doi.org/10.1023/a:1015123918294openalex-snapshot
inferred← citeshttps://doi.org/10.1023/a:1019047916347openalex-snapshot
Infrared study of H/D isotope exchange reaction of alkanes and Brønsted acidic hydroxyl groups on FER zeolite
inferred← citeshttps://doi.org/10.1023/a:1019066718512openalex-snapshot
A quantum-chemical study of hydride transfer in catalytic transformations of paraffins on zeolites. Pathways through adsorbed nonclassical carbonium ions
inferred← citeshttps://doi.org/10.1023/a:1019067603317openalex-snapshot
In situ 1H MAS NMR studies of the H/D exchange of deuterated propane adsorbed on zeolite H‐ZSM‐5
inferred← citeshttps://doi.org/10.1023/a:1019123818998openalex-snapshot
Quantum chemical studies of zeolite proton catalyzed reactions
inferred← citeshttps://doi.org/10.1023/a:1019183110705openalex-snapshot
Quantum-chemical modeling of the hydrocarbon transformations in acid zeolite catalysts
inferred← citeshttps://doi.org/10.1023/a:1019184004885openalex-snapshot
Solid-acid-catalyzed alkane cracking mechanisms: evidence from reactions of small probe molecules
inferred← citeshttps://doi.org/10.1023/a:1019187027601openalex-snapshot
Electronic structure studies of carbonium ions and their formation within acidic zeolites
inferred← citeshttps://doi.org/10.1023/a:1022406808935openalex-snapshot
A DFT Study of the Models of the Bronsted Acid Sites of Zeolite Catalysts
inferred← citeshttps://doi.org/10.1039/a606198bopenalex-snapshot
Density functional theory calculations of adsorption and reactivity of methanol at alumino-silicate Brønsted acid centres
inferred← citeshttps://doi.org/10.1039/b002013nopenalex-snapshot
Ab initio and density-functional theory study of zeolite-catalyzed hydrocarbon reactions: hydride transfer, alkylation and disproportionation
inferred← citeshttps://doi.org/10.1039/b108999bopenalex-snapshot
Modern solid state double resonance NMR strategies for the structural characterization of adsorbate complexes involved in the MTG process
inferred← citeshttps://doi.org/10.1039/b206483aopenalex-snapshot
Zeolite acid strength and reaction mechanisms in catalysis
inferred← citeshttps://doi.org/10.1039/b605702kopenalex-snapshot
Zeolites: physical aspects and environmental applications
inferred← citeshttps://doi.org/10.1039/c0cs00011fopenalex-snapshot
Impact of in situ MAS NMR techniques to the understanding of the mechanisms of zeolite catalyzed reactions
inferred← citeshttps://doi.org/10.1039/c5cs00029gopenalex-snapshot
Advances in theory and their application within the field of zeolite chemistry
inferred← citeshttps://doi.org/10.1039/c8cy01194jopenalex-snapshot
Olefin methylation and cracking reactions in H-SSZ-13 investigated with ab initio and DFT calculations
inferred← citeshttps://doi.org/10.1049/mnl.2012.0694openalex-snapshot
Easy and economical nanocasting method for preparation of carbon adsorbent using low-cost precursors in the presence of a natural zeolite as template
inferred← citeshttps://doi.org/10.1063/1.3265715openalex-snapshot
Mechanism of alkane dehydrogenation catalyzed by acidic zeolites: Ab initio transition path sampling
inferred← citeshttps://doi.org/10.1070/rc1999v068n07abeh000486openalex-snapshot
High-resolution solid-state NMR spectroscopy in studies of conversions of hydrocarbons and alcohols on zeolites
inferred← citeshttps://doi.org/10.1080/01614940701804745openalex-snapshot
Propane Aromatization over HZSM‐5 and Ga/HZSM‐5 Catalysts
inferred← citeshttps://doi.org/10.1080/01614940802477524openalex-snapshot
Gas Conversion to Liquid Fuels and Chemicals: The Methanol Route‐Catalysis and Processes Development
inferred← citeshttps://doi.org/10.1080/10916466.2018.1476536openalex-snapshot
New insights into reaction mechanisms of the methanol-to-hydrocarbons (MTH) reactions: the formation of first C–C bond
inferred← citeshttps://doi.org/10.1081/cr-100101952openalex-snapshot
Ethane to Aromatic Hydrocarbons: Past, Present, Future
inferred← citeshttps://doi.org/10.1088/0953-8984/22/38/384201openalex-snapshot
Entropy effects in hydrocarbon conversion reactions: free-energy integrations and transition-path sampling
inferred← citeshttps://doi.org/10.1134/s0023158407040088openalex-snapshot
In situ NMR spectroscopy in heterogeneous catalysis: Kinetic study of hydrocarbon conversion mechanisms
inferred← citeshttps://doi.org/10.1134/s0023158410060121openalex-snapshot
Results of NMR spectroscopic studies of hydrocarbon conversions on solid acid catalysts in the last 25 years
inferred← citeshttps://doi.org/10.1134/s0036024407040012openalex-snapshot
Electrostatic potential and field approximation for aluminosilicates in cation-substituted forms
inferred← citeshttps://doi.org/10.1134/s0965544114040057openalex-snapshot
Mechanism of olefin synthesis from methanol and dimethyl ether over zeolite catalysts: A review
inferred← citeshttps://doi.org/10.1134/s1070427225050039openalex-snapshot
Kinetic Analysis of Monomolecular Cracking of Normal Alkanes (C4–C6) over Brønsted Acid Site of Zeolitic Type Catalyst with Energetic Evaluation of Transition States Using Quantum-Chemical Modeling
inferred← citeshttps://doi.org/10.1201/9780203911167-20openalex-snapshot
Reaction Mechanisms in Zeolite Catalysis
inferred← citeshttps://doi.org/10.1201/9780203911167.ch15openalex-snapshot
Reaction Mechanisms in Zeolite Catalysis
inferred← citeshttps://doi.org/10.22401/jnus.15.4.31openalex-snapshot
دراسة نظرية لطيف االشعة تحت الحمراء مع حساب طاقات التكسير الحراري لآلصرة O-C في بعض مشتقات االمبيسيمين الدوائية
inferred← citeshttps://doi.org/10.3184/003685010x12800828155007openalex-snapshot
Properties and applications of Zeolites
inferred← citeshttps://doi.org/10.3184/146867807x272994openalex-snapshot
Zeolite Mediated Reactions: Mechanistic Aspects and Environmental Applications
inferred← citeshttps://doi.org/10.3390/catal10111233openalex-snapshot
A DFT Study for Catalytic Deoxygenation of Methyl Butyrate on a Lewis Acid Site of ZSM-5 Zeolite
inferred← citeshttps://doi.org/10.37652/juaps.2012.77623openalex-snapshot
QUANTUM MECHANICAL CALCULATIONS OF IR SPECTRA; REACTION ENERGIES OF C-O (R-O) THERMAL BOND RUPTURE FOR CEFUROXIME PRODRUGS
inferred← citeshttps://doi.org/10.57634/rcr5065openalex-snapshot
Intermolecular hydrogen transfer reactions as key stages in the catalytic cracking: achievements and outlook
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