Structure/energy correlation of bowl depth and inversion barrier in corannulene derivatives: combined experimental and quantum mechanical analysis.

No abstract is available for this paper.

• Publication year

  2001

• Venue

  Journal of the American Chemical Society

• Publication date

  2001-01-09

• Fields of study

  Medicine, Chemistry

• Identifiers
  DOI 10.1021/JA0019981PMID 11456563
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• A perspective on biological catalysis

  1996cited by this paper
• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.

  1988cited by this paper
• Isoxazolidine-3,5-diones as lens aldose reductase inhibitors.

  1982cited by this paper
• Evidence for the participation of aspartic acid-194 in a new acylation-deacylation reaction of -chymotrypsin.

  1972cited by this paper

• Evaluation of Planar‐ and Bowl‐Shaped Metallophosphaporphyrins. Inclusion of Steric Effects in P4‐Metalloporphyrins Counterparts

  2026cites this paper
• Modeling Graphene Deformations Induced by Bucky-Ball and Bucky-Bowl Interactions.

  2026cites this paper
• Bowl‐Shaped Conjugated Organic Semiconductors: From Structural Design, Molecular Assembly to Device Applications

  2026cites this paper
• Leveraging Conformational and Nitrogen Atom Inversion for Room-Temperature Ferroelectricity.

  2026cites this paper
• Bucky‐Bowl‐Derived Unnatural Amino Acids and Peptides: Synthesis and Substituent Effect on Bowl Inversion Dynamics and Electronic Structure

  2025cites this paper
• Triazasupersumanenes: Bowl-shaped nanographenes with tunable properties and unexpected charge transport performance

  2025cites this paper
• Modeling the Inversion of Buckybowls on Graphynes for Shape-Complementary Catalysis

  2025cites this paper
• A Nitrogen-Containing Graphenic Buckybowl for Photocatalysis and Assembly with Fullerenes.

  2025cites this paper
• C3-Symmetric Borabuckybowl Featuring a Pyramidal-like sp2 Boron Atom for Advanced Electronics and Optical Functions.

  2025cites this paper
• Peri-Annulations Bestow Configurational Stability onto Chiral Molecular Graphene Bowls.

  2025cites this paper
• Polycyclic Aromatic Hydrocarbons: Solvation, Solubility, and Hydrophobic Effects from Monte Carlo Simulations.

  2025cites this paper
• N‐Doped Nonalternant Molecular Bowl/Saddle Hybrids

  2025cites this paper
• Symmetry-Constrained Properties Behave Differently for 2D or 3D Structures under the Same Point Group

  2024cites this paper
• Optical resolution via chiral auxiliaries of curved subphthalocyanine aromatics

  2024cites this paper
• Boat-to-boat conformation inversions of cyclobis[7,8-(para-quinodimethane)-3,7-(9-(p-tolyl)-9H-carbazole)] in the neutral and tetracationic state.

  2024cites this paper
• Influence of Curvature on the Physical Properties and Reactivity of Triplet Corannulene Nitrene.

  2024cites this paper
• Nanohoops in membranes: confined supramolecular spaces within phospholipid bilayer membranes

  2024cites this paper
• Computational design of efficient corannulene-based Non-Fullerene acceptors for organic solar cells applications

  2024cites this paper
• Enhancing corannulene chemiluminescence, electrochemiluminescence and photoluminescence by means of an azabora-helicene to slow down its bowl inversion

  2024cites this paper
• Confinement effects on the structure and reactivity of encapsulated buckybowls in cycloparaphenylene.

  2024cites this paper
• A Theoretical Study of Positively Curved Circulenes Embedded with Five-Membered Heterocycles: Structures and Inversions

  2024cites this paper
• Extended Quinolizinium-Fused Corannulene Derivatives: Synthesis and Properties

  2024cites this paper
• Proton Conductivity Switch for Hydrogen-Bonding Octaaminotetraphenylene Salts Through Crystal–Amorphous Transformation During H2O Sorption

  2024cites this paper
• Buckybowl molecular tweezers for recognition of fullerenes.

  2024cites this paper
• Buckybowl and its chiral hybrids featuring eight-membered rings and helicene units

  2023cites this paper
• Trichalcogenasupersumanenes and its concave-convex supramolecular assembly with fullerenes

  2023cites this paper
• Polyaromatic hydrocarbon antennas as tools for tuning properties of push-pull difluoroborates

  2023cites this paper
• Mutual induced fit transition structure stabilization of corannulene's bowl-to-bowl inversion in a perylene bisimide cyclophane

  2023cites this paper
• Room‐Temperature Multiple Phosphorescence from Functionalized Corannulenes: Temperature Sensing and Afterglow Organic Light‐Emitting Diode

  2023cites this paper
• Non-Planar Polycyclic Aromatic Molecules Including Heterole Units

  2022cites this paper
• Thermodynamic Differentiation of the Two Sides of Azabuckybowl through Complexation with Square Planar Platinum(II).

  2022cites this paper
• Modular Synthesis of a Semibuckminsterfullerene.

  2022cites this paper
• Tetrathienyl corannulene compounds with highly sensitive photochromism.

  2022cites this paper
• Density functional theory and time‐dependent density functional theory studies on optoelectronic properties of fused heterocycles with cyclooctatetraene

  2022cites this paper
• The strength and selectivity of perfluorinated nano‐hoops and buckybowls for anion binding and the nature of anion‐π interactions

  2022cites this paper
• Synthesis of the C70 Fragment Buckybowl, Homosumanene, and Heterahomosumanenes via Ring-Expansion Reactions from Sumanenone.

  2022cites this paper
• N-Heterocyclic Analogs of Indenocorannulene

  2022cites this paper
• Cooperative Weak Dispersive Interactions Actuate Catalysis in a Shape-Selective Abiological Racemase

  2022cites this paper
• Perylene Bisimide Cyclophanes as Biaryl Enantiomerization Catalysts─Explorations into π-π Catalysis and Host-Guest Chirality Transfer.

  2022cites this paper
• Enantiopure C5 Pentaindenocorannulenes: Chiral Graphenoid Materials.

  2021cites this paper
• Magnetic Shielding Study of Bonding and Aromaticity in Corannulene and Coronene

  2021cites this paper
• Dynamics of proton, ion, molecule, and crystal lattice in functional molecular assemblies.

  2021cites this paper
• Synthesis and Properties of Bis-corannulenes.

  2021cites this paper
• A curved host and second guest cooperatively inhibit the dynamic motion of corannulene

  2021cites this paper
• Thiophene fused indenocorannulenes: synthesis, variable emission, and exceptional chiral configurational stability

  2021cites this paper
• Nitrogen-Doped Buckybowls as Potential Scaffold Material for Lithium-Sulfur Battery: A DFT Study

  2021cites this paper
• Controlled distortion of planar porphyrin by intramolecular N-alkylation

  2021cites this paper
• Perylene bisimide cyclophanes as receptors for planar transition structures – catalysis of stereoinversions by shape-complementarity and noncovalent π–π interactions

  2021cites this paper
• Ferroelectric columnar assemblies from the bowl-to-bowl inversion of aromatic cores

  2021cites this paper
• Five-fold Symmetric Pentaindolo- and Pentakis(benzoindolo)-Corannulenes: Unique Structural Dynamics Derived from the Combination of Helical- and Bowl-Inversions.

  2021cites this paper
• An S10-Symmetric 5-Fold Interlocked [2]Catenane

  2020cites this paper
• Curved Carbon Skeleton in Oriented External Electric Fields: Modulated Curvature, Directional Bowl Inversion, and Face-Selective Cycloadditions of Corannulene.

  2020cites this paper
• Anisotropic Contraction of a Polyaromatic Capsule and its Cavity-induced Compression Effect.

  2020cites this paper
• as-Indaceno[3,2,1,8,7,6-ghijklm]terrylene as a near-infrared absorbing C70-fragment

  2020cites this paper
• Octapodal corannulene porphyrin-based assemblies: allosteric behavior in fullerene hosting.

  2020cites this paper
• Synthesis and optical properties of mono- and diaminocorannulenes.

  2020cites this paper
• Molecular Structure, Spectroscopic, Local and Global Reactivity Descriptors and NBO Analysis of C32H12: A New Buckybowl and Sub-Fullerene Structure

  2020cites this paper
• Bottom‐up‐Synthese von diskreten konischen Nanokohlenstoffen

  2020cites this paper
• Bottom-Up Synthesis of Discrete Conical Nanocarbons.

  2020cites this paper
• Flat corannulene: when a transition state becomes a stable molecule

  2020cites this paper
• Curved aromatic corannulene as an efficient enhancer for n-type thermoelectric single-walled carbon nanotubes

  2020cites this paper
• Corannulene Chalcogenides.

  2020cites this paper
• Ab Initio Investigations of Gas Adsorption on Buckybowls

  2020cites this paper
• Catalysis on Pristine 2D Materials via Dispersion and Electrostatic Interactions.

  2020cites this paper
• Selenium and Tellurium Derivatives of Corannulene: Serendipitous Finding of a One-Dimensional Stereoregular Coordination Polymer Crystal Based on Te-O Backbone and Side-Chain Aromatic Array.

  2020cites this paper
• Flapping Molecules for Photofunctional Materials

  2019cites this paper
• Dynamic polarity of curved aromatic soot precursors

  2019cites this paper
• Bowl-Shaped Carbon Nanobelts Showing Size-Dependent Properties and Selective Encapsulation of C70.

  2019cites this paper
• Dicyclopenta[4,3,2,1- ghi:4',3',2',1'- pqr]perylene: A Bowl-Shaped Fragment of Fullerene C70 with Global Antiaromaticity.

  2019cites this paper
• Fluorous Corannulenes: Ab initio Predictions and the Synthesis of sym-Pentafluorocorannulene.

  2019cites this paper
• Flexible decapyrrylcorannulene hosts

  2019cites this paper
• Stable Diindeno-Fused Corannulene Regioisomers with Open-Shell Singlet Ground States and Large Diradical Characters.

  2019cites this paper
• Control of Inversion Kinetics of Bowl-Shaped Aromatic Compounds

  2019cites this paper
• Electronic and vibrational structure in the S0 and S1 states of corannulene.

  2019cites this paper
• Curved π-conjugated corannulene dimer diradicaloids

  2018cites this paper
• Chiral Atropisomeric Indenocorannulene Bowls: Critique of the Cahn-Ingold-Prelog Conception of Molecular Chirality.

  2018cites this paper
• A Quintuple [6]Helicene with a Corannulene Core as a C5 -Symmetric Propeller-Shaped π-System.

  2018cites this paper
• Impacts of Stereoisomerism on Molecular Packing and Charge Transport of Imide-Fused Corannulene Derivatives

  2018cites this paper
• Enantiopure Aromatic Saddles Bearing the Fenestrindane Core.

  2018cites this paper
• Cocrystallization of Imide-Fused Corannulene Derivatives and C60 : Guest-Induced Conformational Switching and 1:1 Segregated Packing.

  2018cites this paper
• 1,2,3- versus 1,2-Indeno Ring Fusions Influence Structure Property and Chirality of Corannulene Bowls.

  2018cites this paper
• Density functional tight binding‐based free energy simulations in the DFTB+ program

  2018cites this paper
• Figuration of bowl-shaped π-conjugated molecules: properties and functions

  2018cites this paper
• Adsorption of polycyclic aromatic hydrocarbons and inversion barriers of curved conjugated systems inside the molecular cage ExCage6

  2018cites this paper
• A theoretical study of new representatives of closed- and open-circle benzofuran and benzocyclopentadienone oligomers

  2018cites this paper
• Future of Nano science in Technology for Prosperity: A Policy Paper

  2018cites this paper
• On-surface synthesis of a nitrogen-embedded buckybowl with inverse Stone–Thrower–Wales topology

  2018cites this paper
• Corannulene: a molecular bowl of carbon with multifaceted properties and diverse applications.

  2018cites this paper
• Selective Synthesis of Perfluoroalkylated Corannulenes and Investigation of their Structural, Dynamic and Electrochemical Behavior.

  2018cites this paper
• General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory.

  2017cites this paper
• A practical synthesis and X-ray crystal structure of tribenzo[a,d,j]corannulene

  2017cites this paper
• Amphiphilic Corannulene Derivatives: Synthetic Access and Development of a Structure/Property Relationship in Thermoresponsive Buckybowl Amphiphiles

  2017cites this paper
• 2,3,5,6,8,9-Hexabromosumanene: Synthesis and Its Application to Suzuki–Miyaura Cross-coupling

  2017cites this paper
• Single Molecule Ferroelectrics via Conformational Inversion: An Electronic Structure Investigation

  2017cites this paper
• Porphyrin Arch-Tapes: Synthesis, Contorted Structures, and Full Conjugation.

  2017cites this paper
• Synthesis of Pyrrole‐Fused Corannulenes via Unprecedented 1,3‐Dipolar Cycloaddition of Azomethine Ylides to Corannulene

  2017cites this paper
• Chirality in curved polyaromatic systems.

  2017cites this paper
• Computational Study of 13C NMR Chemical Shift Anisotropy Patterns in C20H10 and [C20H10]4-. Insights into Their Variation upon Planarization and Formation of Concentric Aromatic Species in the Smaller Isolated-Pentagon Structural Motif.

  2017cites this paper
• Dispersion-Corrected Spin-Component-Scaled Double-Hybrid Density Functional Theory: Implementation and Performance for Non-covalent Interactions.

  2017cites this paper
• Methods for the chemical synthesis of carbon nanotubes: an approach based on hemispherical polyarene templates

  2017cites this paper