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Why Do Cycloaddition Reactions Involving C60 Prefer [6,6] over [5,6] Bonds?
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Understanding reactivity with Kohn-Sham molecular orbital theory: E2-SN2 mechanistic spectrum and other concepts
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Aromaticity of pericyclic reaction transition structures: magnetic evidence
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Kohn‐Sham Density Functional Theory: Predicting and Understanding Chemistry
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The Chemistry of the Fullerenes
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Umsetzung von Buckminsterfulleren C60 mit ortho‐Chinodimethan: ein neuer Zugang zu stabilen C60‐Derivaten
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Zwölf Einelektronenliganden koordinieren an ein Metallzentrum: Struktur und Bindung von [Mo(ZnCH3)9(ZnCp*)3]
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Reaction of Buckminsterfullerene with ortho‐Quinodimethane: a New Access to Stable C60 Derivatives
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Twelve One‐Electron Ligands Coordinating One Metal Center: Structure and Bonding of [Mo(ZnCH3)9(ZnCp*)3]
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Direct Estimate of the Strength of Conjugation and Hyperconjugation by the Energy Decomposition Analysis Method
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Orbital Overlap and Chemical Bonding
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Aromaticity in Metallabenzenes
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Aromaticity: Molecular‐Orbital Picture of an Intuitive Concept
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The Interplay between Steric and Electronic Effects in SN2 Reactions
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Double Group Transfer Reactions: Role of Activation Strain and Aromaticity in Reaction Barriers
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Aromaticity in Group 14 Homologues of the Cyclopropenylium Cation
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Concerted and Stepwise Mechanisms in Metal‐Free and Metal‐Assisted [4+3] Cycloadditions Involving Allyl Cations
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Type‐I Dyotropic Reactions: Understanding Trends in Barriers
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Full Exploration of the Diels–Alder Cycloaddition on Metallofullerenes M3N@C80 (M=Sc, Lu, Gd): The D5h versus Ih Isomer and the Influence of the Metal Cluster
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Transition‐State Energy and Position along the Reaction Coordinate in an Extended Activation Strain Model
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Double Group Transfer Reactions as Indicators of Aromatic Stabilization
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Alder‐ene reaction: Aromaticity and activation‐strain analysis
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Reviews in Computational Chemistry, Vol. 8
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Auxiliary basis sets to approximate Coulomb potentials (Chem. Phys. Letters 240 (1995) 283-290)
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Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion
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Covalency in Highly Polar Bonds. Structure and Bonding of Methylalkalimetal Oligomers (CH3M)n (M = Li−Rb; n = 1, 4)
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Catalytic Carbon−Halogen Bond Activation: Trends in Reactivity, Selectivity, and Solvation
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Theoretical Study of the Diels-Alder Reaction of C60. Transition-State Structures and Reactivities of C-C Bonds
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Reactions of fullerenes C60 and C70 with cyclopentadiene
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Nucleophilicity and Leaving-Group Ability in Frontside and Backside S N 2 Reactions
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Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes
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Theoretical Study of Diels−Alder Cycloadditions of Butadiene to C70. An Insight into the Chemical Reactivity of C70 as Compared to C60
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Transition States of Strain-Promoted Metal-Free Click Chemistry: 1,3-Dipolar Cycloadditions of Phenyl Azide and Cyclooctynes
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Molecular Structure and Bond Characterization of the Fischer-Type Chromium−Carbene Complexes (CO)5CrC(X)R (X = H, OH, OCH3, NH2, NHCH3 and R = H, CH3, CHCH2, Ph, C⋮CH)
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Oxidative Addition versus Dehydrogenation of Methane, Silane, and Heavier AH4Congeners Reacting with Palladium
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The stability of the fullerenes Cn, with n = 24, 28, 32, 36, 50, 60 and 70
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An efficient approach to chiral fullerene derivatives by catalytic enantioselective 1,3-dipolar cycloadditions
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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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New challenges in fullerene chemistry
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Direct estimate of conjugation and aromaticity in cyclic compounds with the EDA method
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π-Conjugation in donor-substituted cyanoethynylethenes: an EDA study
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The activation strain model of chemical reactivity
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Electrochemical control of the regioselectivity in the exohedral functionalization of C60: the role of aromaticity
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Formation and stabilisation of the hexa-cyclopentadiene adduct of C60
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Relativistic regular two-component Hamiltonians
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Relativistic total energy using regular approximations
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Geometry optimizations in the zero order regular approximation for relativistic effects
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Atoms in Molecules
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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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Studying Double Group Transfer Reactions by Means of Computational Methods
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Stability and Reactivity in Aromatic Compounds
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inferred← citeshttps://doi.org/10.1021/acs.jpca.5b00194openalex-snapshot
Role of Encapsulated Metal Cation in the Reactivity and Regioselectivity of the C60 Diels–Alder Reaction
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b06865openalex-snapshot
Symmetry-Adapted Perturbation Theory Decomposition of the Reaction Force: Insights into Substituent Effects Involved in Hemiacetal Formation Mechanisms
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b07516openalex-snapshot
Orbital-Weighted Dual Descriptor for the Study of Local Reactivity of Systems with (Quasi-) Degenerate States
inferred← citeshttps://doi.org/10.1021/acs.organomet.3c00171openalex-snapshot
Regioselective Diels–Alder Reactions of C70 Directed by Endohedral Ca and Th Atoms
inferred← citeshttps://doi.org/10.1021/acscatal.1c04247openalex-snapshot
Fast and Simple Evaluation of the Catalysis and Selectivity Induced by External Electric Fields
inferred← citeshttps://doi.org/10.1021/ct500444zopenalex-snapshot
Origin of Reactivity Trends of Noble Gas Endohedral Fullerenes Ng2@C60 (Ng = He to Xe)
inferred← citeshttps://doi.org/10.1021/ja408437uopenalex-snapshot
Diels–Alder Reactivities of Strained and Unstrained Cycloalkenes with Normal and Inverse-Electron-Demand Dienes: Activation Barriers and Distortion/Interaction Analysis
inferred← citeshttps://doi.org/10.1021/ja4118413openalex-snapshot
Mechanisms and Origins of Switchable Chemoselectivity of Ni-Catalyzed C(aryl)–O and C(acyl)–O Activation of Aryl Esters with Phosphine Ligands
inferred← citeshttps://doi.org/10.1021/ja505240eopenalex-snapshot
Why Bistetracenes Are Much Less Reactive Than Pentacenes in Diels–Alder Reactions with Fullerenes
inferred← citeshttps://doi.org/10.1021/ja505569aopenalex-snapshot
Theoretical Elucidation of the Origins of Substituent and Strain Effects on the Rates of Diels–Alder Reactions of 1,2,4,5-Tetrazines
inferred← citeshttps://doi.org/10.1021/ja505952yopenalex-snapshot
Kinetic Study of the Diels–Alder Reaction of Li+@C60 with Cyclohexadiene: Greatly Increased Reaction Rate by Encapsulated Li+
inferred← citeshttps://doi.org/10.1021/ja506660copenalex-snapshot
Mechanism and Selectivity of N-Triflylphosphoramide Catalyzed (3+ + 2) Cycloaddition between Hydrazones and Alkenes
inferred← citeshttps://doi.org/10.1021/ja5099935openalex-snapshot
The Role of Aryne Distortions, Steric Effects, and Charges in Regioselectivities of Aryne Reactions
inferred← citeshttps://doi.org/10.1021/jacs.5b01444openalex-snapshot
(2 + 2) Cycloaddition of Benzyne to Endohedral Metallofullerenes M3N@C80(M = Sc, Y): A Rotating-Intermediate Mechanism
inferred← citeshttps://doi.org/10.1021/jacs.5b12054openalex-snapshot
Diels–Alder Reactivities of Benzene, Pyridine, and Di-, Tri-, and Tetrazines: The Roles of Geometrical Distortions and Orbital Interactions
inferred← citeshttps://doi.org/10.1021/jacs.6b10309openalex-snapshot
Detailed Mechanistic Studies on Palladium-Catalyzed Selective C–H Olefination with Aliphatic Alkenes: A Significant Influence of Proton Shuttling
inferred← citeshttps://doi.org/10.1021/jacs.9b02893openalex-snapshot
Energy Decomposition Analyses Reveal the Origins of Catalyst and Nucleophile Effects on Regioselectivity in Nucleopalladation of Alkenes
inferred← citeshttps://doi.org/10.1021/jo400837nopenalex-snapshot
Noyori Hydrogenation: Aromaticity, Synchronicity, and Activation Strain Analysis
inferred← citeshttps://doi.org/10.1021/jo5025514openalex-snapshot
Activation-Strain Analysis Reveals Unexpected Origin of Fast Reactivity in Heteroaromatic Azadiene Inverse-Electron-Demand Diels–Alder Cycloadditions
inferred← citeshttps://doi.org/10.1021/ol4020046openalex-snapshot
Efficient Diels–Alder Addition of Cyclopentadiene to Lithium Ion Encapsulated [60]Fullerene
inferred← citeshttps://doi.org/10.1021/ol4020656openalex-snapshot
Regio- and Diastereoselective Stepwise [8 + 3]-Cycloaddition Reaction between Tropone Derivatives and Donor–Acceptor Cyclopropanes
inferred← citeshttps://doi.org/10.1021/ol501958sopenalex-snapshot
How Tethers Control the Chemo- and Regioselectivities of Intramolecular Cycloadditions between Aryl-1-aza-2-azoniaallenes and Alkenes
inferred← citeshttps://doi.org/10.1021/ol502780wopenalex-snapshot
Why Alkynyl Substituents Dramatically Accelerate Hexadehydro-Diels–Alder (HDDA) Reactions: Stepwise Mechanisms of HDDA Cycloadditions
inferred← citeshttps://doi.org/10.1039/c3cs60457hopenalex-snapshot
Allenes and computational chemistry: from bonding situations to reaction mechanisms
inferred← citeshttps://doi.org/10.1039/c3ob41628copenalex-snapshot
Unraveling polar Diels–Alder reactions with conceptual DFT analysis and the distortion/interaction model
inferred← citeshttps://doi.org/10.1039/c3sc52882kopenalex-snapshot
Distortion-accelerated cycloadditions and strain-release-promoted cycloreversions in the organocatalytic carbonyl-olefin metathesis
inferred← citeshttps://doi.org/10.1039/c4cp00346bopenalex-snapshot
Combined activation strain model and energy decomposition analysis methods: a new way to understand pericyclic reactions
inferred← citeshttps://doi.org/10.1039/c4cs00055bopenalex-snapshot
The activation strain model and molecular orbital theory: understanding and designing chemical reactions
inferred← citeshttps://doi.org/10.1039/c5cp06523bopenalex-snapshot
The effect of the metal fragment on the aromaticity and synchronicity of the gold( i )-catalysed divinylcyclopropane–cycloheptadiene rearrangement
inferred← citeshttps://doi.org/10.1039/c5ob01280eopenalex-snapshot
Origins of observed reactivity and specificity in the addition of B 2 Cl 4 and analogues to unsaturated compounds
inferred← citeshttps://doi.org/10.1039/c5ra11186bopenalex-snapshot
Synthesis and study of hybrid hydrogen-bonded bent-core liquid crystal complexes containing C 60 - and Si-based proton donors
inferred← citeshttps://doi.org/10.1039/c7cp07965fopenalex-snapshot
On the regioselectivity of the Diels–Alder cycloaddition to C 60 in high spin states
inferred← citeshttps://doi.org/10.1039/c7qo00154aopenalex-snapshot
Effect of Lewis acid bulkiness on the stereoselectivity of Diels–Alder reactions between acyclic dienes and α,β-enals
inferred← citeshttps://doi.org/10.1039/c8cp06031bopenalex-snapshot
Influence of the charge on the reactivity of azafullerenes
inferred← citeshttps://doi.org/10.1039/c8cp07626jopenalex-snapshot
Decomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C 60 and cyclopentadiene
inferred← citeshttps://doi.org/10.1039/c9ob00132hopenalex-snapshot
Understanding exo -selective Diels–Alder reactions involving Fischer-type carbene complexes
inferred← citeshttps://doi.org/10.1039/d0cp04506copenalex-snapshot
Capturing unconventional metallofullerene M@C 60 through activation of the unreactive [5,6] bond toward Diels–Alder reaction
inferred← citeshttps://doi.org/10.1039/d0ob00520gopenalex-snapshot
The intermolecular anthracene-transfer in a regiospecific antipodal C 60 difunctionalization
inferred← citeshttps://doi.org/10.1039/d0sc00222dopenalex-snapshot
Understanding the reactivity of polycyclic aromatic hydrocarbons and related compounds
inferred← citeshttps://doi.org/10.1039/d1cp01225hopenalex-snapshot
Dispersion forces in chirality recognition – a density functional and wave function theory study of diols
inferred← citeshttps://doi.org/10.1039/d1dt03577kopenalex-snapshot
Reactivity of the superhalogen/superalkali ion encapsulating C 60 fullerenes
inferred← citeshttps://doi.org/10.1063/1.4944469openalex-snapshot
Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT
inferred← citeshttps://doi.org/10.2174/0113852728278635231127111522openalex-snapshot
Influence of Dispersion Interactions in the Diels-Alder Reaction of Cyclopentadiene, Anthracene and Tetracene with C60: A DFT Examination
inferred← citeshttps://doi.org/10.3390/org3040025openalex-snapshot
Theoretical Study on the Diels–Alder Reaction of Fullerenes: Analysis of Isomerism, Aromaticity, and Solvation
inferred← citeshttps://doi.org/10.3762/bjoc.20.28openalex-snapshot
Unveiling the regioselectivity of rhodium(I)-catalyzed [2 + 2 + 2] cycloaddition reactions for open-cage C 70 production
inferred← citeshttps://doi.org/10.53846/goediss-9628openalex-snapshot
Diols under Investigation: Benchmarking their Monomers, Dimers and Chirality Recognition
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