Cargando…

Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H(−)+CH(4) → CH(4)+H(−)

We report here a benchmark study on the bimolecular nucleophilic substitution (S(N)2) reaction between hydride and methane, for which we have obtained reference energies at the coupled cluster toward full configuration-interaction limit (CC-cf/CBS). Several wavefunction (HF, MP2, coupled cluster) an...

Descripción completa

Detalles Bibliográficos
Autores principales:	Swart, Marcel, Bickelhaupt, F. Matthias
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2013
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6270058/ https://www.ncbi.nlm.nih.gov/pubmed/23823873 http://dx.doi.org/10.3390/molecules18077726

Ejemplares similares

Nucleophilic Substitution (S(N)2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent
por: Hamlin, Trevor A., et al.
Publicado: (2018)

Atomistic Dynamics of Elimination and Nucleophilic Substitution Disentangled for the F(−) + CH(3)CH(2)Cl Reaction
por: Meyer, Jennifer, et al.
Publicado: (2021)

Theoretical Analysis on the Kinetic Isotope Effects of Bimolecular Nucleophilic Substitution (S(N)2) Reactions and Their Temperature Dependence
por: Tsai, Wan-Chen, et al.
Publicado: (2013)

Studies on the Kinetics of the CH + H(2) Reaction and Implications for the Reverse Reaction, (3)CH(2) + H
por: Blitz, Mark A., et al.
Publicado: (2023)

UDP-glucose Dehydrogenase: The First-step Oxidation Is an NAD(+)-dependent Bimolecular Nucleophilic Substitution Reaction (S(N)2)
por: Chen, Jun, et al.
Publicado: (2019)

Benchmark Ab Initio Characterization of the Abstraction and Substitution Pathways of the Cl + CH(3)CN Reaction
por: Tóth, Petra, et al.
Publicado: (2022)

Up-Scale Synthesis of p-(CH(2)=CH)C(6)H(4)CH(2)CH(2)CH(2)Cl and p-ClC(6)H(4)SiR(3) by CuCN-Catalyzed Coupling Reactions of Grignard Reagents with Organic Halides
por: Park, Ju Yong, et al.
Publicado: (2022)

Computational investigation of multifunctional MOFs for adsorption and membrane-based separation of CF(4)/CH(4), CH(4)/H(2), CH(4)/N(2), and N(2)/H(2) mixtures
por: Demir, Hakan, et al.
Publicado: (2022)

Zr-MOFs for CF(4)/CH(4), CH(4)/H(2), and CH(4)/N(2) separation: towards the goal of discovering stable and effective adsorbents
por: Demir, Hakan, et al.
Publicado: (2021)

Experimental and Theoretical Study of the Kinetics of the CH(3) + HBr → CH(4) + Br Reaction and the Temperature Dependence of the Activation Energy of CH(4) + Br → CH(3) + HBr
por: Bedjanian, Yuri, et al.
Publicado: (2023)

Nucleophilic dearomatization of 4-aza-6-nitrobenzofuroxan by CH acids in the synthesis of pharmacology-oriented compounds
por: Starosotnikov, Alexey M, et al.
Publicado: (2017)

S(N)2 Reactions with an Ambident Nucleophile: A Benchmark Ab Initio Study of the CN(–) + CH(3)Y [Y = F, Cl, Br, and I] Systems
por: Kerekes, Zsolt, et al.
Publicado: (2022)

Esterification of Alginate with Alkyl Bromides of Different Carbon Chain Lengths via the Bimolecular Nucleophilic Substitution Reaction: Synthesis, Characterization, and Controlled Release Performance
por: Chen, Xiuqiong, et al.
Publicado: (2021)

Conversion of CH(4) and Hydrogen Storage via Reactions with MgH(2)-12Ni
por: Kwak, Young Jun, et al.
Publicado: (2023)

Ch-ch-ch-ch-ch-changes
Publicado: (2000)

Infrared Spectroscopy of Au(+)(CH(4))(n) Complexes and Vibrationally-Enhanced C–H Activation Reactions
por: Gentleman, Alexander S., et al.
Publicado: (2017)

Nucleophilic Substitution in Solution: Activation Strain Analysis of Weak and Strong Solvent Effects
por: Hamlin, Trevor A., et al.
Publicado: (2018)

Nucleophilic Substitution Reactions in the [B(3)H(8)](−) Anion in the Presence of Lewis Acids
por: Shulyak, Alexandra T., et al.
Publicado: (2022)

A Unified Framework for Understanding Nucleophilicity and Protophilicity in the S(N)2/E2 Competition
por: Vermeeren, Pascal, et al.
Publicado: (2020)

CO(2)/CH(4) and H(2)/CH(4) Gas Separation Performance of CTA-TNT@CNT Hybrid Mixed Matrix Membranes
por: Regmi, Chhabilal, et al.
Publicado: (2021)

Annealing and TMOS coating on PSF/ZTC mixed matrix membrane for enhanced CO(2)/CH(4) and H(2)/CH(4) separation
por: Widiastuti, Nurul, et al.
Publicado: (2022)

Concerted Nucleophilic Aromatic Substitution Reactions
por: Rohrbach, Simon, et al.
Publicado: (2019)

Is It Conjugated or Not? The Theoretical and Experimental Electron Density Map of Bonding in p-CH(3)CH(2)COC(6)H(4)-C≡C-C≡C-p-C(6)H(4)COCH(3)CH(2)
por: Starynowicz, Przemysław, et al.
Publicado: (2020)

Ch-ch-ch-ch-Changes
por: Madden, Ken M.
Publicado: (2011)

On the Formation of Interstellar CH(–) Anions: Exploring Mechanism and Rates for CH(2) Reacting with H(–)
por: Yurtsever, E., et al.
Publicado: (2020)

Profile of Spencer C.H. Barrett
por: Azar, Beth
Publicado: (2023)

A redox-active diborane platform performs C(sp(3))–H activation and nucleophilic substitution reactions
por: Kaese, Thomas, et al.
Publicado: (2018)

A Velocity Map Imaging Study of the Reactions of O(+) ((4)S) With CH(4)
por: Pei, Linsen, et al.
Publicado: (2019)

Uncovering an oxide ion substitution for the OH(−) + CH(3)F reaction
por: Tasi, Domonkos A., et al.
Publicado: (2021)

An Experimental and Master Equation Investigation of Kinetics of the CH(2)OO + RCN Reactions (R = H, CH(3), C(2)H(5)) and Their Atmospheric Relevance
por: Franzon, Lauri, et al.
Publicado: (2023)

Global H4 acetylation analysis by ChIP-chip in SLE monocytes
por: Zhang, Zhe, et al.
Publicado: (2009)

Dynamics and fragmentation mechanism of (C(5)H(4)CH(3))Pt(CH(3))(3) on SiO(2) surfaces
por: Muthukumar, Kaliappan, et al.
Publicado: (2018)

Broadening of the ν(2) Raman Band of CH(4) by C(3)H(8) and C(4)H(10)
por: Tanichev, Aleksandr S., et al.
Publicado: (2023)

ChIP-seq and ChIP-exo profiling of Pol II, H2A.Z, and H3K4me3 in human K562 cells
por: Mchaourab, Zenab F., et al.
Publicado: (2018)

Combined multilepton and diphoton limit on t to cH
por: CMS Collaboration
Publicado: (2014)

HBF(4)-Catalysed Nucleophilic Substitutions of Propargylic Alcohols
por: Barreiro, Elena, et al.
Publicado: (2015)

Transetherification of 2,4-dimethoxynitrobenzene by aromatic nucleophilic substitution
por: Song, Jiho, et al.
Publicado: (2017)

Serpentinization and the Formation of H(2) and CH(4) on Celestial Bodies (Planets, Moons, Comets)
por: Holm, N.G., et al.
Publicado: (2015)

Critical Admission Temperature of H(2) and CH(4) in Nanopores of Exchanged ERI Zeolites
por: Quiroz-Estrada, Karla, et al.
Publicado: (2019)

Ambident Nucleophilic Substitution: Understanding Non‐HSAB Behavior through Activation Strain and Conceptual DFT Analyses
por: Bettens, Tom, et al.
Publicado: (2020)

Cannot write session to /tmp/vufind_sessions/sess_ovi9mkujdpnse432f4lr4f2u1o