标题
The activation strain model and molecular orbital theory
作者
关键词
-
出版物
Wiley Interdisciplinary Reviews-Computational Molecular Science
Volume 5, Issue 4, Pages 324-343
出版商
Wiley
发表日期
2015-05-18
DOI
10.1002/wcms.1221
参考文献
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。- Covalency in resonance-assisted halogen bonds demonstrated with cooperativity in N-halo-guanine quartets
- (2015) Lando P. Wolters et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Axially Chiral Imidodiphosphoric Acid Catalyst for Asymmetric Sulfoxidation Reaction: Insights on Asymmetric Induction
- (2014) Garima Jindal et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- The activation strain model and molecular orbital theory: understanding and designing chemical reactions
- (2014) Israel Fernández et al. CHEMICAL SOCIETY REVIEWS
- Exploring the Potential Energy Surface of E2P4Clusters (E=Group 13 Element): The Quest for Inverse Carbon-Free Sandwiches
- (2014) Abril C. Castro et al. CHEMISTRY-A EUROPEAN JOURNAL
- Ene-ene-yne Reactions: Activation Strain Analysis and the Role of Aromaticity
- (2014) Israel Fernández et al. CHEMISTRY-A EUROPEAN JOURNAL
- New Concepts for Designing d10-M(L)nCatalysts: d Regime, s Regime and Intrinsic Bite-Angle Flexibility
- (2014) Lando P. Wolters et al. CHEMISTRY-A EUROPEAN JOURNAL
- A DFT Study: Why Do [Ni(PR2NR′2)2]2+ Complexes Facilitate the Electrocatalytic Oxidation of Formate?
- (2014) Liqin Xue et al. INORGANIC CHEMISTRY
- Origin of Reactivity Trends of Noble Gas Endohedral Fullerenes Ng2@C60 (Ng = He to Xe)
- (2014) Israel Fernández et al. Journal of Chemical Theory and Computation
- Controlling the oxidative addition of aryl halides to Au(I)
- (2014) Israel Fernández et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Facile Oxidative Addition of Aryl Iodides to Gold(I) by Ligand Design: Bending Turns on Reactivity
- (2014) Maximilian Joost et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Why Bistetracenes Are Much Less Reactive Than Pentacenes in Diels–Alder Reactions with Fullerenes
- (2014) Yang Cao et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Mechanisms of syn-Insertion of Alkynes and Allenes into Gold–Silicon Bonds: A Comprehensive Experimental/Theoretical Study
- (2014) Maximilian Joost et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- The Role of Aryne Distortions, Steric Effects, and Charges in Regioselectivities of Aryne Reactions
- (2014) Jose M. Medina et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Theoretical Elucidation of the Origins of Substituent and Strain Effects on the Rates of Diels–Alder Reactions of 1,2,4,5-Tetrazines
- (2014) Fang Liu et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- The origin of exo-stereoselectivity of norbornene in hetero Diels–Alder reactions
- (2014) Sesil Agopcan Cinar et al. ORGANIC & BIOMOLECULAR CHEMISTRY
- Where does the water go? A computational study on the reactivity of a ruthenium(v) oxo complex (bpc)(bpy)RuVO
- (2014) Ying Wang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- On the ring-opening of substituted cyclobutene to benzocyclobutene: analysis of π delocalization, hyperconjugation, and ring strain
- (2014) Paola Nava et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Combined activation strain model and energy decomposition analysis methods: a new way to understand pericyclic reactions
- (2014) Israel Fernández PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Understanding E2 versus SN2 Competition under Acidic and Basic Conditions
- (2014) Lando P. Wolters et al. ChemistryOpen
- Why Do Cycloaddition Reactions Involving C60Prefer [6,6] over [5,6] Bonds?
- (2013) Israel Fernández et al. CHEMISTRY-A EUROPEAN JOURNAL
- Diastereoselective Hydrogen-Transfer Reactions: An Experimental and DFT Study
- (2013) François Godin et al. CHEMISTRY-A EUROPEAN JOURNAL
- Origin of the Superior Performance of (Thio)Squaramides over (Thio)Ureas in Organocatalysis
- (2013) Tongxiang Lu et al. CHEMISTRY-A EUROPEAN JOURNAL
- Isomerization Energy Decomposition Analysis for Highly Ionic Systems: Case Study of Starlike E5Li7+Clusters
- (2013) Maryel Contreras et al. CHEMISTRY-A EUROPEAN JOURNAL
- In Silico Design of Heteroaromatic Half-Sandwich RhICatalysts for Acetylene [2+2+2] Cyclotrimerization: Evidence of a Reverse Indenyl Effect
- (2013) Laura Orian et al. CHEMISTRY-A EUROPEAN JOURNAL
- Dimers of N-Heterocyclic Carbene Copper, Silver, and Gold Halides: Probing Metallophilic Interactions through Electron Density Based Concepts
- (2013) Balazs Pinter et al. CHEMISTRY-A EUROPEAN JOURNAL
- Mechanisms for the Reactions of Group 10 Transition Metal Complexes with Metal–Group 14 Element Bonds, Bbt(Br)E═M(PCy3)2 (E = C, Si, Ge, Sn, Pb; M = Pd and Pt)
- (2013) Wei-Hung Liao et al. INORGANIC CHEMISTRY
- Dramatic substituent effects on the mechanisms of nucleophilic attack on Se-S bridges
- (2013) Otilia Mó et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Origin of the “endo rule” in Diels-Alder reactions
- (2013) Israel Fernández et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Acid-Catalyzed Nucleophilic Additions to Carbonyl Groups: Is the Accepted Mechanism the Rule or an Exception?
- (2013) Lino Reyes et al. JOURNAL OF ORGANIC CHEMISTRY
- Noyori Hydrogenation: Aromaticity, Synchronicity, and Activation Strain Analysis
- (2013) Olalla Nieto Faza et al. JOURNAL OF ORGANIC CHEMISTRY
- Comparison between Alkalimetal and Group 11 Transition Metal Halide and Hydride Tetramers: Molecular Structure and Bonding
- (2013) Majid El-Hamdi et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Are Halogen Bonded Structures Electrostatically Driven?
- (2013) Anthony J. Stone JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Unraveling polar Diels–Alder reactions with conceptual DFT analysis and the distortion/interaction model
- (2013) Ariel M. Sarotti ORGANIC & BIOMOLECULAR CHEMISTRY
- Microwave-Assisted Efficient One-Pot Synthesis of 9-Phenyl-9,10-disilatriptycene and Its Bridgehead Functionalization
- (2013) Takayoshi Kuribara et al. ORGANOMETALLICS
- Analysis of the Relative Stabilities of Ortho, Meta, and Para MClY(XC4H4)(PH3)2 Heterometallabenzenes (M = Rh, Ir; X = N, P; Y = Cl and M = Ru, Os; X = N, P; Y = CO)
- (2013) Majid El-Hamdi et al. ORGANOMETALLICS
- trans effect and trans influence: importance of metal mediated ligand–ligand repulsion
- (2013) Balazs Pinter et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies
- (2013) E. J. Baerends et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Reaction mechanism on the activation of ethane C–H and C–C bonds by a diplatinum cluster
- (2013) Ting-Yong Ju et al. THEORETICAL CHEMISTRY ACCOUNTS
- Distortion-accelerated cycloadditions and strain-release-promoted cycloreversions in the organocatalytic carbonyl-olefin metathesis
- (2013) Xin Hong et al. Chemical Science
- Computational study of carbon–hydrogen bond deprotonation by alkali metal superbases
- (2013) Daniel B. Pardue et al. Computational and Theoretical Chemistry
- Nonlinear d10-ML2Transition-Metal Complexes
- (2013) Lando P. Wolters et al. ChemistryOpen
- Theoretical Approach Towards the Understanding of Asymmetric Additions of Dialkylzinc to Enals and Iminals Catalysed by [2.2]Paracyclophane-Based N,O-Ligands
- (2012) Adam Kubas et al. CHEMISTRY-A EUROPEAN JOURNAL
- The Exohedral Diels-Alder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h-C78: Comparison withD3h-C78and M3N@D3h-C78(M=Sc and Y) Reactivity
- (2012) Marc Garcia-Borràs et al. CHEMISTRY-A EUROPEAN JOURNAL
- Type-I Dyotropic Reactions: Understanding Trends in Barriers
- (2012) Israel Fernández et al. CHEMISTRY-A EUROPEAN JOURNAL
- Halogen Bonding from a Hard and Soft Acids and Bases Perspective: Investigation by Using Density Functional Theory Reactivity Indices
- (2012) Balazs Pinter et al. CHEMISTRY-A EUROPEAN JOURNAL
- Origins of regioselectivity of the palladium-catalyzed (aromatic)CH bond metalation–deprotonation
- (2012) Serge I. Gorelsky COORDINATION CHEMISTRY REVIEWS
- On the Origin of Regio- and Stereoselectivity in Singlet Oxygen Addition to Enecarbamates
- (2012) Ramanan Rajeev et al. JOURNAL OF ORGANIC CHEMISTRY
- Differences between insertions of ethylene into metallocene and non-metallocene ethylene polymerization catalysts
- (2012) Cheng-Gen Zhang et al. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
- Steric Effects Compete with Aryne Distortion To Control Regioselectivities of Nucleophilic Additions to 3-Silylarynes
- (2012) Sarah M. Bronner et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Origin of Enantioselectivity in the Propargylation of Aromatic Aldehydes Catalyzed by Helical N-Oxides
- (2012) Tongxiang Lu et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Hydroxylation mechanism of methane and its derivatives over designed methane monooxygenase model with peroxo dizinc core
- (2012) Cai-Qin Li et al. ORGANIC & BIOMOLECULAR CHEMISTRY
- Methane dehydrogenation on monomeric Rh center located on (100) γ-alumina — A theoretical study
- (2012) Song Qin et al. SURFACE SCIENCE
- Activation of C–H and C–C bonds of ethane by gas-phase Pt atom: Potential energy surface and reaction mechanism
- (2012) Fang-Ming Li et al. Computational and Theoretical Chemistry
- Origins of reversing diastereoselectivity of α,β-dichloro-γ-butenolides and γ-butyrolactams in direct vinylogous aldol addition: a computational study
- (2012) Md Abdul Shafeeuulla Khan et al. RSC Advances
- Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective
- (2012) Lando P. Wolters et al. ChemistryOpen
- Experimental Diels-Alder Reactivities of Cycloalkenones and Cyclic Dienes Explained through Transition-State Distortion Energies
- (2011) Robert S. Paton et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Designing Metal-Free Catalysts by Mimicking Transition-Metal Pincer Templates
- (2011) Gang Lu et al. CHEMISTRY-A EUROPEAN JOURNAL
- Density functional studies on diimine chelated palladium complex catalyzed Suzuki–Miyaura cross-coupling reaction: the impact of Lewis base employed in transmetallation process
- (2011) Chia-Ming Weng et al. DALTON TRANSACTIONS
- A DFT comparison of the neutral and cationic Heck pathways
- (2011) Carina Bäcktorp et al. DALTON TRANSACTIONS
- Steric nature of the bite angle. A closer and a broader look
- (2011) Willem-Jan van Zeist et al. DALTON TRANSACTIONS
- Hydroxylation Catalysis by Mononuclear and Dinuclear Iron Oxo Catalysts: a Methane Monooxygenase Model System versus the Fenton Reagent FeIVO(H2O)52+
- (2011) G. Gopakumar et al. INORGANIC CHEMISTRY
- Theoretical study on the gas-phase reaction mechanism between palladium monoxide and methane
- (2011) Hua-Qing Yang et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- An Analysis of the Isomerization Energies of 1,2-/1,3-Diazacyclobutadiene, Pyrazole/Imidazole, and Pyridazine/Pyrimidine with the Turn-Upside-Down Approach
- (2011) Majid El-Hamdi et al. JOURNAL OF ORGANIC CHEMISTRY
- Analysis of the Palladium-Catalyzed (Aromatic)C–H Bond Metalation–Deprotonation Mechanism Spanning the Entire Spectrum of Arenes
- (2011) Serge I. Gorelsky et al. JOURNAL OF ORGANIC CHEMISTRY
- Origins of the diastereoselectivity in hydrogen bonding directed Diels–Alder reactions of chiral dienes with achiral dienophiles: a computational study
- (2011) Sesil Agopcan et al. ORGANIC & BIOMOLECULAR CHEMISTRY
- Symmetry-adapted perturbation theory of intermolecular forces
- (2011) Krzysztof Szalewicz Wiley Interdisciplinary Reviews-Computational Molecular Science
- Energy decomposition analysis
- (2011) Moritz von Hopffgarten et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Comment on “The Interplay between Steric and Electronic Effects in SN2 Reactions”
- (2010) Willem-Jan van Zeist et al. CHEMISTRY-A EUROPEAN JOURNAL
- On the nature of halogen bond – The Kohn–Sham molecular orbital approach
- (2010) Marcin Palusiak JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Transition State Models for Probing Stereoinduction in Evans Chiral Auxiliary-Based Asymmetric Aldol Reactions
- (2010) C. B. Shinisha et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Ligand-Controlled Regioselectivity in Palladium-Catalyzed Cross Coupling Reactions
- (2010) Franziska Schoenebeck et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Catalyst selection based on intermediate stability measured by mass spectrometry
- (2010) Jeroen Wassenaar et al. Nature Chemistry
- The activation strain model of chemical reactivity
- (2010) Willem-Jan van Zeist et al. ORGANIC & BIOMOLECULAR CHEMISTRY
- Bond activation by group-11 transition-metal cations
- (2009) G. Theodoor de Jong et al. CANADIAN JOURNAL OF CHEMISTRY
- Double Group Transfer Reactions: Role of Activation Strain and Aromaticity in Reaction Barriers
- (2009) Israel Fernández et al. CHEMISTRY-A EUROPEAN JOURNAL
- The Steric Nature of the Bite Angle
- (2009) Willem-Jan van Zeist et al. CHEMISTRY-A EUROPEAN JOURNAL
- A Combined Charge and Energy Decomposition Scheme for Bond Analysis
- (2009) Mariusz P. Mitoraj et al. Journal of Chemical Theory and Computation
- Reactivity and Regioselectivity in 1,3-Dipolar Cycloadditions of Azides to Strained Alkynes and Alkenes: A Computational Study
- (2009) Franziska Schoenebeck et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Trends and anomalies in H–AHn and CH3–AHn bond strengths (AHn = CH3, NH2, OH, F)
- (2009) Willem-Jan van Zeist et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Frontside versus Backside SN2 Substitution at Group 14 Atoms: Origin of Reaction Barriers and Reasons for Their Absence
- (2008) A. Patrícia Bento et al. Chemistry-An Asian Journal
- Reaction Coordinates and the Transition-Vector Approximation to the IRC
- (2008) Willem-Jan van Zeist et al. Journal of Chemical Theory and Computation
- Nucleophilicity and Leaving-Group Ability in Frontside and Backside SN2 Reactions
- (2008) A. Patrícia Bento et al. JOURNAL OF ORGANIC CHEMISTRY
- Origin of the SN2 Benzylic Effect
- (2008) Boris Galabov et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Theory of 1,3-Dipolar Cycloadditions: Distortion/Interaction and Frontier Molecular Orbital Models
- (2008) Daniel H. Ess et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Linkage Isomerism of Nitriles in Rhodium Half-Sandwich Metallacycles
- (2008) Laura Orian et al. ORGANOMETALLICS
- Bonding of Imidazol-2-ylidene Ligands in Nickel Complexes
- (2008) Udo Radius et al. ORGANOMETALLICS
- Hypervalent Silicon versus Carbon: Ball-in-a-Box Model
- (2007) Simon C. A. H. Pierrefixe et al. CHEMISTRY-A EUROPEAN JOURNAL
Add your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload NowBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started