Access the full text.
Sign up today, get DeepDyve free for 14 days.
Mirko Franchini, P. Philipsen, E. Lenthe, L. Visscher (2014)
Accurate Coulomb Potentials for Periodic and Molecular Systems through Density Fitting.Journal of chemical theory and computation, 10 5
F. Bickelhaupt, W. Wolf (1988)
Bridged valence isomers of benzene and cyclophanesRecueil des Travaux Chimiques des Pays-Bas, 107
Ayush Narsaria, Jordi Poater, C. Guerra, A. Ehlers, K. Lammertsma, F. Bickelhaupt (2018)
Rational design of near‐infrared absorbing organic dyes: Controlling the HOMO–LUMO gap using quantitative molecular orbital theoryJournal of Computational Chemistry, 39
P. Vermeeren, Xiaobo Sun, F. Bickelhaupt (2018)
Arylic C–X Bond Activation by Palladium Catalysts: Activation Strain Analyses of Reactivity TrendsScientific Reports, 8
Di Wu, Lingbing Kong, Yongxin Li, Rakesh Ganguly, Rei Kinjo (2015)
1,3,2,5-Diazadiborinine featuring nucleophilic and electrophilic boron centresNature Communications, 6
G. Märkl, F. Lieb (1968)
Substituted 1‐Phosphabarrelenes (1‐Phospha[2.2.2]octa‐2,5,7‐trienes)Angewandte Chemie, 7
E. Ciganek (1967)
Diels-Alder additions of dicyanoacetylene to aromatic hydrocarbonsTetrahedron Letters, 8
M. Eis, H. Zappey, F. Kanter, W. Wolf, K. Lammertsma, F. Bickelhaupt (2000)
The first free 7 lambda(3)-phosphanorbornadieneJournal of the American Chemical Society, 122
Terry Chu, G. Nikonov (2018)
Oxidative Addition and Reductive Elimination at Main-Group Element Centers.Chemical reviews, 118 7
Zhi‐Xiang Yu, Q. Dang, Yundong Wu (2005)
Clarification of the mechanism of the cascade reactions between amino-substituted heterocycles and 1,3,5-triazines.The Journal of organic chemistry, 70 3
L. Jenneskens, H. Boer, W. Wolf, F. Bickelhaupt (1990)
Reactivity of 8,11-dihalo[5]metacyclophanesJournal of the American Chemical Society, 112
L. Jenneskens, J. Louwen, W. Wolf, F. Bickelhaupt (1990)
[4]Paracyclophane: MNDO and STO‐3G molecular structure and strain energyJournal of Physical Organic Chemistry, 3
G. Hammond (1955)
A Correlation of Reaction RatesJournal of the American Chemical Society, 77
Trevor Hamlin, Bas van Beek, L. Wolters, F. Bickelhaupt (2018)
Nucleophilic Substitution in Solution: Activation Strain Analysis of Weak and Strong Solvent EffectsChemistry (Weinheim an Der Bergstrasse, Germany), 24
Israel Fernández, F. Bickelhaupt, F. Bickelhaupt (2014)
The activation strain model and molecular orbital theory: understanding and designing chemical reactions.Chemical Society reviews, 43 14
S. Grimme, S. Ehrlich, L. Goerigk (2011)
Effect of the damping function in dispersion corrected density functional theoryJournal of Computational Chemistry, 32
Robert Liu, C. Krespan (1969)
Bis(polyfluoroalkyl)acetylenes. VI. Thermal and photochemical additions of perfluoro-2-butyne to aromatic compoundsJournal of Organic Chemistry, 34
K. Noble, H. Hopf, Maitland Jones, S. Kammula (1978)
Cycloadditions with [n]CyclophanesAngewandte Chemie, 17
M. Bochove, Goedele Roos, C. Guerra, C. Guerra, Trevor Hamlin, F. Bickelhaupt, F. Bickelhaupt (2018)
How Mg2+ ions lower the SN2@P barrier in enzymatic triphosphate hydrolysis.Chemical communications, 54 28
G. Wijsman, W. Boesveld, M. Beekman, M. Goedheijt, B. Baar, F. Kanter, W. Wolf, F. Bickelhaupt (2002)
Unusual Reactions of Halo[5]metacyclophanesEuropean Journal of Organic Chemistry, 2002
S. Grimme, J. Antony, S. Ehrlich, H. Krieg (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.The Journal of chemical physics, 132 15
G. Zhong, B. Chan, L. Radom (2007)
Hydrogenation of simple aromatic molecules: a computational study of the mechanism.Journal of the American Chemical Society, 129 4
F. Bickelhaupt (1999)
Understanding reactivity with Kohn–Sham molecular orbital theory: E2–SN2 mechanistic spectrum and other conceptsJournal of Computational Chemistry, 20
Benny Johnson, P. Gill, J. Pople (1993)
The performance of a family of density functional methodsJournal of Chemical Physics, 98
Mirko Franchini, P. Philipsen, L. Visscher (2013)
The Becke Fuzzy Cells Integration Scheme in the Amsterdam Density Functional Program SuiteJournal of Computational Chemistry, 34
M. Contreras, Edison Osorio, F. Ferraro, G. Puga, Kelling Donald, J. Harrison, G. Merino, W. Tiznado (2013)
Isomerization energy decomposition analysis for highly ionic systems: case study of starlike E5Li7(+) clusters.Chemistry, 19 7
K. Noble, H. Hopf, Maytland Jones, S. Kammula (1978)
Cycloadditionen mit [n]CyclophanenAngewandte Chemie, 90
J. Leffler (1953)
Parameters for the Description of Transition States.Science, 117 3039
A. Karton, L. Goerigk (2015)
Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS‐QB3 composite method and their consequences in DFT benchmark studiesJournal of Computational Chemistry, 36
Accepted manuscript online
L. Turkenburg, P. Blok, W. Wolf, F. Bickelhaupt (1982)
Diels‐Alder Reactions of [5]MetacyclophaneAngewandte Chemie, 21
Liqun Deng, T. Ziegler, L. Fan (1993)
A combined density functional and intrinsic reaction coordinate study on the ground state energy surface of H2COJournal of Chemical Physics, 99
L. Turkenburg, W. Wolf, F. Bickelhaupt (1983)
8,11-dichloro[5]metacyclophaneTetrahedron Letters, 24
A. Bérces, R. Dickson, L. Fan, H. Jacobsen, D. Swerhone, T. Ziegler (1997)
An implementation of the coupled perturbed Kohn-Sham equations: perturbation due to nuclear displacementsComputer Physics Communications, 100
F. Bickelhaupt, K. Houk (2017)
Das Distortion/Interaction‐Activation‐Strain‐Modell zur Analyse von ReaktionsgeschwindigkeitenAngewandte Chemie, 129
D. Boger (1986)
Diels-Alder reactions of heterocyclic aza dienes. Scope and applicationsChemical Reviews, 86
G. Märkl, F. Lieb (1968)
Substituierte 1‐Phospha‐barreleneAngewandte Chemie, 80
P. Rademacher (2005)
UV/Vis Spectra of CyclophanesChemInform, 36
Ho-On Ho, Wai-Kee Li (2005)
A G3(MP2) study on the concerted cycloaddition reactions between ethylene and azines as well as other related heterocyclic systemsJournal of Molecular Structure-theochem, 723
(1993)
Recl.T rav.C him. Pays-Bas
R. Meer, O. Gritsenko, E. Baerends (2014)
Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations.Journal of chemical theory and computation, 10 10
Brian Levandowski, Trevor Hamlin, F. Bickelhaupt, K. Houk (2017)
Role of Orbital Interactions and Activation Strain (Distortion Energies) on Reactivities in the Normal and Inverse Electron-Demand Cycloadditions of Strained and Unstrained Cycloalkenes.The Journal of organic chemistry, 82 16
Juan Torres-Vega, Alejandro Vásquez‐Espinal, L. Ruiz, M. Fernández-Herrera, L. Alvarez‐Thon, G. Merino, W. Tiznado (2015)
Revisiting Aromaticity and Chemical Bonding of Fluorinated Benzene DerivativesChemistryOpen, 4
Trevor Hamlin, Brian Levandowski, Ayush Narsaria, K. Houk, F. Bickelhaupt (2019)
Structural Distortion of Cycloalkynes Influences Cycloaddition Rates both by Strain and Interaction EnergiesChemistry (Weinheim an Der Bergstrasse, Germany), 25
F. Bickelhaupt, K. Houk (2017)
Analyzing Reaction Rates with the Distortion/Interaction‐Activation Strain ModelAngewandte Chemie (International Ed. in English), 56
(1998)
B aerends, Theor.C hem.A cc
D. Ess, K. Houk (2007)
Distortion/interaction energy control of 1,3-dipolar cycloaddition reactivity.Journal of the American Chemical Society, 129 35
Yago García-Rodeja, Israel Fernández (2017)
Factors Governing the Diels-Alder Reactivity of (2,7)Pyrenophanes.The Journal of organic chemistry, 82 15
Maurice Eis, C. Komen, F. Kanter, W. Wolf, K. Lammertsma, F. Bickelhaupt, M. Lutz, A. Spek (1998)
1,4-Addition of a Terminal Phosphinidene Complex to [5]Metacyclophane.Angewandte Chemie, 37 11
(2017)
Angew.C hem. Int
Trevor Hamlin, M. Swart, F. Bickelhaupt, F. Bickelhaupt (2018)
Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and SolventChemphyschem, 19
J. Sauer (1967)
Diels‐Alder‐Reaktionen: Zum ReaktionsmechanismusAngewandte Chemie, 79
N. Allinger, J. Sprague, T. Liljefors (1974)
Conformational analysis. CIV. Structures, energies, and electronic absorption spectra of the [n]paracyclophanesJournal of the American Chemical Society, 96
D. Cram, J. Cram (1971)
Cyclophane chemistry: bent and battered benzene ringsAccounts of Chemical Research, 4
Version of record online
L. Jenneskens, F. Kanter, W. Wolf, F. Bickelhaupt (1987)
MNDO Calculations on [n]metacyclophanesJournal of Computational Chemistry, 8
C. Guerra, J. Snijders, G. Velde, E. Baerends (1998)
Towards an orderTheoretical Chemistry Accounts, 99
E. Lenthe, E. Baerends (2003)
Optimized Slater‐type basis sets for the elements 1–118Journal of Computational Chemistry, 24
J. Sauer (1967)
Diels‐Alder reactions II: The Reaction MechanismAngewandte Chemie, 6
Trevor Hamlin, D. Svatunek, Song Yu, L. Ridder, I. Infante, L. Visscher, F. Bickelhaupt (2018)
Elucidating the Trends in Reactivity of Aza-1,3-Dipolar CycloadditionsEuropean Journal of Organic Chemistry
(2000)
Baerends, in Reviews in Computational Chemistry (Eds
T. Ishii, Katsunori Suzuki, Taichi Nakamura, M. Yamashita (2016)
An Isolable Bismabenzene: Synthesis, Structure, and Reactivity.Journal of the American Chemical Society, 138 39
C. Brown, A. Farthing (1949)
Preparation and Structure of Di-p-XylyleneNature, 164
F. Feixas, E. Matito, Jordi Poater, M. Solà (2007)
Aromaticity of distorted benzene rings: exploring the validity of different indicators of aromaticity.The journal of physical chemistry. A, 111 20
A. Becke (1988)
Density-functional exchange-energy approximation with correct asymptotic behavior.Physical review. A, General physics, 38 6
(1982)
www.chemeurj.org 2019 The Authors. Published by Wiley-VCH Verlag GmbH &Co. KGaA, Weinheim 292;b )F .B ickelhaupt, W. H. de Wolf
L. Turkenburg, P. Blok, W. Wolf, F. Bickelhaupt (1982)
Diels-Alder-Reaktionen von [5]MetacyclophanAngewandte Chemie, 94
(1973)
[7]Paracyclophane
R. Remington, Timothy Lee, H. Schaefer (1986)
[5]Paracyclophane: molecular structure and implications for aromaticityChemical Physics Letters, 124
A. Ashe, M. Gordon (1972)
Bismabenzene. Reaction of Group V heteroaromatic compounds with hexafluorobutyneJournal of the American Chemical Society, 94
H. Jacobsen, A. Bérces, D. Swerhone, T. Ziegler (1997)
Analytic second derivatives of molecular energies: a density functional implementationComputer Physics Communications, 100
Sam Yruegas, Jonathan Barnard, Khalidah Al-Furaiji, J. Dutton, David Wilson, Caleb Martin (2018)
Boraphosphaalkene Synthesis via Phosphaalkyne Insertion into 9-BorafluoreneOrganometallics, 37
Di Wu, Rakesh Ganguly, Yongxin Li, Sin Hoo, H. Hirao, Rei Kinjo (2015)
Reversible [4 + 2] cycloaddition reaction of 1,3,2,5-diazadiborinine with ethyleneChemical Science, 6
Song Yu, Hans Bruijn, D. Svatunek, Trevor Hamlin, F. Bickelhaupt (2018)
Factors Controlling the Diels–Alder Reactivity of Hetero‐1,3‐ButadienesChemistryOpen, 7
I. Fleming (1977)
Frontier Orbitals and Organic Chemical Reactions
(1965)
Krespan
T. Russo, R. Martin, P. Hay (1994)
Density functional calculations on first‐row transition metalsJournal of Chemical Physics, 101
A. Talbot, Deepa Devarajan, Samantha Gustafson, Israel Fernández, F. Bickelhaupt, D. Ess (2015)
Activation-strain analysis reveals unexpected origin of fast reactivity in heteroaromatic azadiene inverse-electron-demand diels-alder cycloadditions.The Journal of organic chemistry, 80 1
G. Velde, F. Bickelhaupt, E. Baerends, C. Guerra, S. Gisbergen, J. Snijders, T. Ziegler (2001)
Chemistry with ADFJournal of Computational Chemistry, 22
M. Eis, C. Komen, F. Kanter, W. Wolf, K. Lammertsma, F. Bickelhaupt, M. Lutz, A. Spek (1998)
1,4-Addition eines terminalen Phosphiniden-Komplexes an [5]Metacyclophan.Angewandte Chemie, 110
Chengteh Lee, Weitao Yang, R. Parr (1988)
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.Physical review. B, Condensed matter, 37 2
Xiaobo Sun, Marcus Rocha, Trevor Hamlin, Jordi Poater, F. Bickelhaupt (2019)
Understanding the differences between iron and palladium in cross-coupling reactionsPhysical Chemistry Chemical Physics, 21
Yun-Fang Yang, Yong Liang, Fang Liu, K. Houk (2016)
Diels-Alder Reactivities of Benzene, Pyridine, and Di-, Tri-, and Tetrazines: The Roles of Geometrical Distortions and Orbital Interactions.Journal of the American Chemical Society, 138 5
P. Kraakman, J. Valk, Hag Niederlander, D. Brouwer, F. Bickelhaupt, W. Dewolf, F. Bickelhaupt, Ch Stam (1990)
Unusual reactivity of small cyclophanes: nucleophilic attack on 11-chloro- and 8,11-dichloro[5]metacyclophaneJournal of the American Chemical Society, 112
F. Bickelhaupt, W. Wolf (1998)
Unusual reactivity of highly strained cyclophanesJournal of Physical Organic Chemistry, 11
Brian Levandowski, Trevor Hamlin, R. Helgeson, F. Bickelhaupt, F. Bickelhaupt, K. Houk (2018)
Origins of the Endo and Exo Selectivities in Cyclopropenone, Iminocyclopropene, and Triafulvene Diels-Alder Cycloadditions.The Journal of organic chemistry, 83 6
Liqun Deng, T. Ziegler (1994)
The determination of intrinsic reaction coordinates by density functional theoryInternational Journal of Quantum Chemistry, 52
P. Graham, D. Delafuente, Weijun Liu, W. Myers, M. Sabat, W. Harman (2005)
Facile Diels-Alder reactions with pyridines promoted by tungsten.Journal of the American Chemical Society, 127 30
Amy Hayden, Kendall Houk (2009)
Transition state distortion energies correlate with activation energies of 1,4-dihydrogenations and Diels-Alder cycloadditions of aromatic molecules.Journal of the American Chemical Society, 131 11
D. Cram, Carroll Montgomery, G. Knox (1966)
Macro Rings. XXXIII. A 1,6 to 1,6 Cycloaddition Reaction, a Diels-Alder Insertion Reaction, and Bent Benzene Rings1,2Journal of the American Chemical Society, 88
Willem‐Jan Zeist, Anton Koers, L. Wolters, F. Bickelhaupt (2008)
Reaction Coordinates and the Transition-Vector Approximation to the IRC.Journal of chemical theory and computation, 4 6
D. Cram, H. Steinberg (1951)
Macro Rings. I. Preparation and Spectra of the ParacyclophanesJournal of the American Chemical Society, 73
D. Ess, K. Houk (2008)
Theory of 1,3-dipolar cycloadditions: distortion/interaction and frontier molecular orbital models.Journal of the American Chemical Society, 130 31
J. Rice, Timothy Lee, R. Remington, W. Allen, D. Clabo, H. Schaefer (1987)
[5]Paracyclophane: an important example of ring strain and aromaticity in hydrocarbon compoundsJournal of the American Chemical Society, 109
J. Brewer, H. Heaney* (1965)
The reaction of tetrafluorobenzyne with benzeneTetrahedron Letters, 6
Chemistry - A European Journal – Wiley
Published: Jul 25, 2019
Keywords: activation strain model
You can share this free article with as many people as you like with the url below! We hope you enjoy this feature!
Read and print from thousands of top scholarly journals.
Already have an account? Log in
Bookmark this article. You can see your Bookmarks on your DeepDyve Library.
To save an article, log in first, or sign up for a DeepDyve account if you don’t already have one.
Copy and paste the desired citation format or use the link below to download a file formatted for EndNote
Access the full text.
Sign up today, get DeepDyve free for 14 days.
All DeepDyve websites use cookies to improve your online experience. They were placed on your computer when you launched this website. You can change your cookie settings through your browser.