4.6 Review

Recent DFT Calculations on the Mechanism of Transition-Metal-Catalyzed C-O Activation of Alcohols

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Mechanistic insights and computational design of Cu/M bimetallic synergistic catalysts for Suzuki-Miyaura coupling of arylboronic esters with alkyl halides

Xueju Wu et al.

Summary: The reaction mechanism of arylboronic esters with alkyl halides catalyzed by Cu/Mn synergistic catalysts in carbonylative Suzuki-Miyura coupling reaction has been studied using DFT calculation. The reaction involves two cycles, one catalyzed by Cu for the transformation of Ar-Bneop to RO-Bneop, and the other catalyzed by Mn for the Heck-Breslow cycle of alkyl halide carbonylation. The final product, aryl ketone, is formed through C-C cross coupling between the intermediates formed in the two separate cycles. The results provide insights into the mechanism and potential for further development of new bimetallic catalysts.

MOLECULAR CATALYSIS (2023)

Article Chemistry, Multidisciplinary

Designed Iron Catalysts for Allylic C-H Functionalization of Propylene and Simple Olefins

Ruihan Wang et al.

Summary: A newly-developed cationic cyclopentadienyliron dicarbonyl complex enables the conversion of propylene to its allylic C-C bond coupling products under catalytic conditions. This approach is also applicable to the allylic functionalization of simple alpha-olefins with distinctive branched selectivity. Experimental and computational studies reveal the allylic deprotonation of the metal-coordinated alkene as the turnover-limiting step and provide insights into the multifaceted roles of the newly designed ligand in promoting allylic C-H functionalization with enhanced reactivity and stereoselectivity.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2023)

Article Chemistry, Multidisciplinary

Direct and Unified Access to Carbon Radicals from Aliphatic Alcohols by Cost-Efficient Titanium-Mediated Homolytic C-H Bond Cleavage

Takuya Suga et al.

Summary: This article introduces a new low-valent titanium catalyst that allows the synthesis of carbon radicals from various common alcohols. The method exhibits high generality and yields.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2022)

Article Chemistry, Physical

Direct C-C Bond Formation of Allylic Alcohols with CO2 toward Carboxylic Acids by Photoredox/Nickel Dual Catalysis

Zhengning Fan et al.

Summary: The carboxylation reaction of allylic alcohols with carbon dioxide is achieved using photoredox/nickel dual catalysis, resulting in exclusively linear acids with good Z/E stereoselectivity. The use of Hantzsch ester as a reductant instead of stoichiometric metallic reductants allows the reaction to be carried out at room temperature with a blue LED light source. Mechanistic studies indicate that the presence of water in the catalytic system is crucial for the success of the reaction, which is likely to proceed through the oxidative addition of the in situ formed allylic hydrogen carbonate.

ACS CATALYSIS (2022)

Article Chemistry, Organic

Mechanistic insights into the rhodium-catalyzed aryl C-H carboxylation

DeGuang Liu et al.

Summary: The study reveals the mechanism of Rh(II)-catalyzed lactonization reaction through density functional theory calculations, involving coordination exchange, C-H bond activation, carboxylation, protonation, and lactonization steps. The key steps are carboxylation and protonation, with the pKa value of the base predicting the energy barrier of the reaction.

ORGANIC CHEMISTRY FRONTIERS (2022)

Article Chemistry, Organic

Ti-Catalyzed Dehydroxylation of Tertiary Alcohols

Quan Lin et al.

Summary: This study reports a Ti-catalyzed direct dehydroxylation of tertiary aliphatic alcohols under mild reaction conditions, resulting in the formation of Barton-type deoxygenation products. The method is tolerant to a wide range of functional groups, including primary alkyl chloride and carbonyl groups. It allows for selective dehydroxylation of tertiary alcohols in diols and the formation of deuterated products with moderate deuterium incorporation. The efficient modification of several drugs and natural products highlights the synthetic utility of this method.

ORGANIC LETTERS (2022)

Article Chemistry, Organic

Molybdenum-Catalyzed Cross-Coupling of Benzyl Alcohols: Direct C-OH Bond Transformation via [2+2]-Type Addition and Elimination

Pan Zhou et al.

Summary: A novel molybdenum-oxo-complex-catalyzed intermolecular cross-coupling of benzyl alcohols has been reported, which can efficiently handle various types of alcohol substrates and tolerate many functional groups sensitive to low-valent transition metals.

ORGANIC LETTERS (2022)

Article Chemistry, Multidisciplinary

Cooperative Catalyst-Enabled Regio- and Stereodivergent Synthesis of α-Quaternary α-Amino Acids via Asymmetric Allylic Alkylation of Aldimine Esters with Racemic Allylic Alcohols

Lu Xiao et al.

Summary: Cooperative bimetallic catalysis enables regio-/stereodivergent asymmetric alpha-allylations of aldimine esters. By employing Et3B as the key activator, racemic allylic alcohols can be directly ionized to form Pd or Ir-pi-allyl species in the presence of achiral Pd or chiral Ir complexes, respectively. The reaction exhibits high regioselectivity and excellent stereoselectivity.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2022)

Article Chemistry, Physical

Linear Regression Model for Predicting Allyl Alcohol C-O Bond Activity under Palladium Catalysis

DeGuang Liu et al.

Summary: This study proposes a method using multiple linear regression analysis to predict the activation energy barrier of Pd-catalyzed C-O bond activation of allyl alcohols. By using molecular featurization and statistical tools, a simple model was obtained to describe the influences of different activators and ligands. It was found that easily available descriptors can well describe the combined influences of steric and electronic effects, including hydrogen-bonding interactions.

ACS CATALYSIS (2022)

Article Chemistry, Organic

Direct activation of alcohols via perrhenate ester formation for an intramolecular dehydrative Friedel-Crafts reaction

Yuzhu Zheng et al.

Summary: This manuscript presents a general method for the intramolecular dehydrative Friedel-Crafts reaction of alcohols catalyzed by Re2O7. The optimized conditions allow for efficient synthesis of various pharmaceutically important organic scaffolds. The potential application of this method is demonstrated through the synthesis of several commercially available drugs or biologically relevant molecules. DFT calculations suggest that Re2O7 prefers activation of hydroxyl groups through ester formation and heterolytic cleavage of C-O bonds.

ORGANIC CHEMISTRY FRONTIERS (2022)

Article Chemistry, Multidisciplinary

autodE: Automated Calculation of Reaction Energy Profiles- Application to Organic and Organometallic Reactions

Tom A. Young et al.

Summary: autodE is an open-source Python package that can calculate reaction energy profiles for organic and organometallic reactions, locating transition states and minima and compatible with multiple electronic structure packages.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2021)

Article Chemistry, Multidisciplinary

Conjugate Addition of Acetal-Derived Benzyl Radicals Generated from Low-Valent Titanium-Mediated C-O Bond Cleavage

Takuya Suga et al.

Summary: A new method involving low-valent titanium-mediated homolytic C-O bond cleavage for the generation of benzyl radicals from acetals is presented. The developed titanium reagent, which is low cost and easily accessible, enables efficient access to alpha-alkoxy carbon radical species via the reaction.

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN (2021)

Article Energy & Fuels

Selective cleavage of ether C-O bond in lignin-derived compounds over Ru system under different H-sources

Jing-Pei Cao et al.

Summary: The study found that isopropanol is a good hydrogen donor solvent to promote the hydrogenolysis of lignin model compounds, with a higher yield of products compared to under H-2 atmosphere.
Article Chemistry, Organic

Counterion-Enhanced Pd/Enamine Catalysis: Direct Asymmetric α-Allylation of Aldehydes with Allylic Alcohols by Chiral Amines and Achiral or Racemic Phosphoric Acids

Adam Mark Palvoelgyi et al.

Summary: A straightforward and efficient Pd/enamine catalytic procedure was developed for the direct asymmetric alpha-allylation of branched aldehydes, providing easy access to both product antipodes with high enantioselectivity. Additionally, two possible orthogonal derivatizations of the enantioenriched aldehydes were successfully performed without any decrease in enantioselectivity.

JOURNAL OF ORGANIC CHEMISTRY (2021)

Article Chemistry, Physical

Nickel-Catalyzed Domino Cross-Electrophile Coupling Dicarbofunctionalization Reaction To Afford Vinylcyclopropanes

Kirsten A. Hewitt et al.

Summary: A nickel-catalyzed domino reaction has been developed that utilizes sulfonamide, alkyl chloride, and alkyne functional groups to synthesize novel compounds with valuable applications in medicinal chemistry. The method involves a multistep sequence starting from ynals through iron-promoted aza-Prins reactions, leading to the formation of vinylcyclopropanes bearing tetrasubstituted olefins. Experimental and computational results support the proposed mechanism of the catalytic cycle, with a key ambiphilic allenylnickel intermediate leading to a bifurcated reaction pathway that generates olefin isomers.

ACS CATALYSIS (2021)

Article Chemistry, Physical

Ni/Cu-catalyzed silylation of allylic alcohol: Theoretical studies on the mechanisms, regioselectivity, and role of ligand

Jiaying Sun et al.

Summary: The mechanism of Ni/Cu-catalyzed silicification of allyl alcohols was investigated using density functional theory calculations, revealing five main steps with oxidative addition as the determining step for rate and regioselectivity. The Cu catalyst in the experiment enhances the stability and activity of the catalyst, and different ligands lead to different products in the reaction.

MOLECULAR CATALYSIS (2021)

Review Chemistry, Multidisciplinary

Mechanism and Selectivity Control in Ni- and Pd-Catalyzed Cross-Couplings Involving Carbon-Oxygen Bond Activation

Shuo-Qing Zhang et al.

Summary: Transition-metal-catalyzed C-O bond activation is a crucial strategy in organic synthesis, where catalyst-induced stereochemistry and solvent polarity play significant roles in controlling the activation selectivity. With the advances in mechanistic understanding and collaboration between computational and experimental studies, precise control over activation reactions can be achieved.

ACCOUNTS OF CHEMICAL RESEARCH (2021)

Article Chemistry, Organic

A mechanistic study on the regioselective Ni-catalyzed methylation-alkenylation of alkyne with AlMe3 and allylic alcohol

Jiao Liu et al.

Summary: This study revealed the detailed mechanism of Ni-catalyzed methylation-allylation reaction using density functional theory calculations, including C-O bond activation, allylation, transmetalation, reductive elimination, and catalyst regeneration steps. AlMe3 reacts with allylic alcohols to form cyclodialuminoxane species, activating the C(allyl)-O bond. The Al-Me interaction serves as both the methyl resource and is necessary for the full release of the methyl group through isomerization.

ORGANIC CHEMISTRY FRONTIERS (2021)

Article Chemistry, Inorganic & Nuclear

Mechanistic Insights into the Nickel-Catalyzed Regioselective Carboxylation of Allylic Alcohols

DeGuang Liu et al.

Summary: The study on the mechanism of nickel-catalyzed direct carboxylation of allylic alcohols shows that the key steps of the reaction involve activation of allylic alcohol, oxidative ligation, reduction, and carboxylation. The rate-determining step is the first step, with moisture playing a critical role in the reaction system, and the hydrogen bonding network between water and the substrate facilitates proton relay for further steps. The steric hindrance between CO2 and the allylic group is responsible for regioselectivity, while E/Z selectivity is determined by the thermodynamic stability of the E-substrates.

ORGANOMETALLICS (2021)

Article Chemistry, Multidisciplinary

Electro-mediated PhotoRedox Catalysis for Selective C(sp3)-O Cleavages of Phosphinated Alcohols to Carbanions

Xianhai Tian et al.

Summary: This study reports a novel electro-mediated photoredox catalysis for the reductive cleavage of C(sp(3))-O bonds, allowing for the conversion of phosphinated alcohols to alkyl carbanions. In addition to deoxygenations, E-selective olefinations are reported, which can be made Z-selective in a tandem reduction/photosensitization process. Spectroscopy, computation, and catalyst structural variations reveal that the new naphthalene monoimide-type catalyst facilitates an intimate dispersive precomplexation with the phosphinate substrate, promoting the reactivity-determining C(sp(3))-O cleavage. Surprisingly, this method tolerates aryl chlorides/bromides and does not lead to Birch-type reductions, unlike previously reported photoexcited radical anion chemistries.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2021)

Review Chemistry, Inorganic & Nuclear

Homogeneously catalyzed acceptorless dehydrogenation of alcohols: A progress report

Monica Trincado et al.

Summary: This paper reviews recent advances in homogeneously catalyzed acceptorless alcohol dehydrogenation, highlighting the importance of metal-ligand cooperativity in catalyzing the reaction and the potential positive impact of introducing multifunctional cooperative ligands.

COORDINATION CHEMISTRY REVIEWS (2021)

Article Chemistry, Multidisciplinary

Cobalt Catalyst Determines Regioselectivity in Ring Opening of Epoxides with Aryl Halides

Aleksandra Potrzasaj et al.

Summary: This study presents a method for the selective synthesis of linear products from epoxides using a vitamin B-12/Ni dual-catalytic system. This method complements approaches that provide branched alcohols and relies on blue-light irradiation for the reaction to occur. Both experimental and theoretical studies support the proposed mechanism involving alkylcobalamin as an intermediate in this process.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

Article Multidisciplinary Sciences

Metallaphotoredox-enabled deoxygenative arylation of alcohols

Zhe Dong et al.

Summary: Metal-catalysed cross-couplings are widely used for the formation of C-C bonds, but alkyl cross-couplings using alcohols as coupling partners remain relatively underdeveloped. A new method for direct deoxygenative cross-coupling of free alcohols has been developed, showing potential for a wide range of applications, including the pharmaceutical industry. This technology represents a general strategy for combining in situ alcohol activation with transition metal catalysis.

NATURE (2021)

Review Chemistry, Physical

Towards Dual-Metal Catalyzed Hydroalkoxylation of Alkynes

Oscar F. Gonzalez-Belman et al.

Summary: Poly(vinyl ethers) are valuable compounds in the coating industry with properties like high viscosity, soft adhesiveness, saponification resistance, and solubility in water and organic solvents. Synthesizing vinyl ether monomers remains a challenge, but the addition of alcohols to alkynes catalyzed by transition metals has shown promise, with gold-NHC catalysts being particularly effective. Recent studies on the hydrophenoxylation reaction have revealed the rate-determining steps and sensitivity to sterical hindrance from the NHC ligands.

CATALYSTS (2021)

Article Chemistry, Physical

Suzuki-Miyaura cross-coupling of esters by selective O-C(O) cleavage mediated by air- and moisture-stable [Pd(NHC)(μ-Cl)Cl]2 precatalysts: catalyst evaluation and mechanism

Shiyi Yang et al.

Summary: The study presents a new Pd(ii)-NHC precatalyst for the Suzuki-Miyaura cross-coupling of aryl esters, demonstrating it to be the most reactive precatalyst discovered so far in this reactivity manifold. The unconventional O-C(O) cross-coupling reaction is highlighted for its unique synthetic utility in late-stage functionalization of pharmaceuticals and sequential chemoselective coupling.

CATALYSIS SCIENCE & TECHNOLOGY (2021)

Article Chemistry, Multidisciplinary

Nickel-Catalyzed Allylmethylation of Alkynes with Allylic Alcohols and AlMe3: Facile Access to Skipped Dienes and Trienes

Wanfang Li et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

Article Chemistry, Multidisciplinary

Exploring the Mechanism of the Palladium-Catalyzed 3-Butene-2-ol Amination Reaction: A DFT Study

Lingshan Lyu et al.

FRONTIERS IN CHEMISTRY (2020)

Review Chemistry, Multidisciplinary

Cross-Electrophile Couplings of Activated and Sterically Hindered Halides and Alcohol Derivatives

Jiandong Liu et al.

ACCOUNTS OF CHEMICAL RESEARCH (2020)

Article Chemistry, Multidisciplinary

Regiodivergent Hydroborative Ring Opening of Epoxides via Selective C-O Bond Activation

Marc Magre et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

Review Chemistry, Multidisciplinary

Transformations of Less-Activated Phenols and Phenol Derivatives via C-O Cleavage

Zihang Qiu et al.

CHEMICAL REVIEWS (2020)

Article Chemistry, Multidisciplinary

Radical Dehydroxylative Alkylation of Tertiary Alcohols by Ti Catalysis

Hao Xie et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

Article Multidisciplinary Sciences

Redox-neutral organocatalytic Mitsunobu reactions

Rhydian H. Beddoe et al.

SCIENCE (2019)

Article Chemistry, Analytical

& IT;In Vivo & IT; Bioluminescence Imaging of Cobalt Accumulation in a Mouse Model

Bowen Ke et al.

ANALYTICAL CHEMISTRY (2018)

Review Chemistry, Multidisciplinary

Acceptorless dehydrogenative coupling reactions with alcohols over heterogeneous catalysts

S. M. A. Hakim Siddiki et al.

GREEN CHEMISTRY (2018)

Article Chemistry, Multidisciplinary

Palladium-Catalyzed Asymmetric Allylic Alkylation of 3-Substituted 1H-Indoles and Tryptophan Derivatives with Vinylcyclopropanes

Barry M. Trost et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)

Article Chemistry, Multidisciplinary

Ligand-Controlled Chemoselective C(acyl)-O Bond vs Caryl)-C Bond Activation of Aromatic Esters in Nickel Catalyzed C(sp(2))-C(sp(3)) Cross-Couplings

Adisak Chatupheeraphat et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)

Article Chemistry, Multidisciplinary

Intermediacy of Ni-Ni Species in sp(2) C-O Bond Cleavage of Aryl Esters: Relevance in Catalytic C-Si Bond Formation

Rosie J. Somerville et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)

Article Chemistry, Organic

Bisulfate Salt-Catalyzed Friedel-Crafts Benzylation of Arenes with Benzylic Alcohols

Ren-Jin Tang et al.

JOURNAL OF ORGANIC CHEMISTRY (2018)

Article Chemistry, Multidisciplinary

Ti-Catalyzed Radical Alkylation of Secondary and Tertiary Alkyl Chlorides Using Michael Acceptors

Xiangyu Wu et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)

Article Chemistry, Organic

Origins of the Stereoretentive Mechanism of Olefin Metathesis with Ru-Dithiolate Catalysts

Jessica M. Grandner et al.

JOURNAL OF ORGANIC CHEMISTRY (2017)

Article Chemistry, Multidisciplinary

Combined Theoretical and Experimental Studies of Nickel-Catalyzed Cross-Coupling of Methoxyarenes with Arylboronic Esters via C-O Bond Cleavage

Martin C. Schwarzer et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

Article Chemistry, Multidisciplinary

Palladium-Catalyzed Suzuki-Miyaura Coupling of Aryl Esters

Taoufik Ben Halima et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

Article Chemistry, Physical

A Cross-Coupling Approach to Amide Bond Formation from Esters

Taoufik Ben Halima et al.

ACS CATALYSIS (2017)

Article Chemistry, Physical

Clean and selective catalytic C-H alkylation of alkenes with environmental friendly alcohols

Albert Poater et al.

MOLECULAR CATALYSIS (2017)

Review Chemistry, Multidisciplinary

Alkynes as Electrophilic or Nucleophilic Allylmetal Precursors in Transition-Metal Catalysis

Alexander M. Haydl et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)

Article Chemistry, Multidisciplinary

Switchable Site-Selective Catalytic Carboxylation of Allylic Alcohols with CO2

Manuel van Gemmeren et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)

Article Chemistry, Multidisciplinary

Catalytic Friedel-Crafts Reactions of Highly Electronically Deactivated Benzylic Alcohols

Vuk D. Vukovic et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)

Article Chemistry, Multidisciplinary

Generation of Alkoxyl Radicals by Photoredox Catalysis Enables Selective C(sp3)-H Functionalization under Mild Reaction Conditions

Jing Zhang et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2016)

Article Chemistry, Multidisciplinary

Mechanistic Insights of a Selective C-H Alkylation of Alkenes by a Ru-based Catalyst and Alcohols

Albert Poater et al.

CHEMISTRYSELECT (2016)

Article Chemistry, Multidisciplinary

Gold(I)-Assisted α-Allylation of Enals and Enones with Alcohols

Marco Michele Mastandrea et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)

Article Chemistry, Multidisciplinary

Dehydrative Direct C-H Allylation with Allylic Alcohols under [Cp*CoIII] Catalysis

Yudai Suzuki et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)

Article Chemistry, Multidisciplinary

Asymmetric γ-Allylation of α,β-Unsaturated Aldehydes by Combined Organocatalysis and Transition-Metal Catalysis

Line Naesborg et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)

Article Chemistry, Multidisciplinary

DFT Study of the Molybdenum-Catalyzed Deoxydehydration of Vicinal Diols

Daniel Lupp et al.

CHEMISTRY-A EUROPEAN JOURNAL (2015)

Article Chemistry, Multidisciplinary

Cooperative Catalysis by Palladium and a Chiral Phosphoric Acid: Enantioselective Amination of Racemic Allylic Alcohols

Debasis Banerjee et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)

Article Chemistry, Multidisciplinary

Palladium-Catalyzed Allylic Alkylation of Simple Ketones with Allylic Alcohols and Its Mechanistic Study

Xiaohong Huo et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)

Review Chemistry, Multidisciplinary

Metal-catalyzed activation of ethers via C-O bond cleavage: a new strategy for molecular diversity

Josep Cornella et al.

CHEMICAL SOCIETY REVIEWS (2014)

Article Chemistry, Multidisciplinary

How water molecules modulate the hydration of CO2 in water solution: Insight from the cluster-continuum model calculations

Binju Wang et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)

Article Chemistry, Multidisciplinary

Mechanistic Insights into Enantioselective Gold-Catalyzed Allylation of Indoles with Alcohols: The Counterion Effect

Marco Bandini et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)

Article Chemistry, Multidisciplinary

A refinement of everyday thinking: the energetic span model for kinetic assessment of catalytic cycles

Sebastian Kozuch

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Review Chemistry, Multidisciplinary

How to Conceptualize Catalytic Cycles? The Energetic Span Model

Sebastian Kozuch et al.

ACCOUNTS OF CHEMICAL RESEARCH (2011)

Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Chemistry, Multidisciplinary

Weakening C-O Bonds: Ti(III), a New Reagent for Alcohol Deoxygenation and Carbonyl Coupling Olefination

Horacio R. Dieguez et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

Review Chemistry, Multidisciplinary

Bond dissociation energies of organic molecules

SJ Blanksby et al.

ACCOUNTS OF CHEMICAL RESEARCH (2003)