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Density Functional Theory Study of Redox Pairs: 2. Influence of Solvation and Ion-Pair Formation on the Redox Behavior of Cyclooctatetraene and Nitrobenzene
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The 62 checked references that resolve
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Unification of Some Literature Models of Aromaticity: Calculational and Conceptual Study of a Set of One-Ring Species.
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Planarization of 8? Rings. I. Confirmation of a speculation by Ermer on the ground state of a strained cyclooctatetraene and studies on analogous oxepins
resolves10.1016/S0166-1280(97)00049-3
Isodesmic and homodesmotic stabilization energies of [n]annulenes and their relevance to aromaticity and antiaromaticity: is absolute antiaromaticity possible?
resolves10.1002/1521-3773(20011105)40:21<3977::AID-ANIE3977>3.0.CO;2-N
About the Antiaromaticity of Planar Cyclooctatetraene I thank Jens Panitzky for the additional DFT calculations, and Professor Jay Siegel, La Jolla, CA, and Professor Otto Ermer, Cologne, for helpful comments.
resolves10.1021/ja00157a038
Is pseudorotation the operational pathway for bond shifting within [8]annulenes? Probe of planarization requirements by 1,3-annulation of the cyclooctatetraene ring. Kinetic analysis of racemization and 2-D NMR quantitation of .pi.-bond alternation and ring inversion as a function of polymethylene chain length
resolves10.1021/ja9831251
Kinetics of Bond Shift and Charge Transfer in Dialkynylphenylene-Bridged Dicyclooctatetraenes and Their Dianions
resolves10.1021/ja990616s
Effect of Ion Pairing on Charge Transfer in the Bicyclooctatetraenyl Dianion
resolves10.1021/ja00276a034
Planarization of unsaturated rings. Cycloheptatriene with a planar seven-membered ring
resolves10.1021/ja00176a004
Structural consequences of electron transfer reactions. 21. Structural changes coupled to two-electron-transfer reactions: oxidation mechanism of pseudo-triple-decker complexes of cobalt and rhodium
resolves10.1021/ja00059a028
Structural consequences of electron-transfer reactions. 25. Electron-transfer-induced isomerizations of cobalt-, nickel-, and palladium-cyclooctatetraene complexes: the role played by the ligand vs. metal composition of the redox orbital
resolves10.1016/0040-4020(76)85191-5
Electrochemical and alkali metal reduction studies of silicon, germanium, and tin derivatives of cyclooctatetraene
resolves10.1016/S0022-0728(77)80003-X
Electrochemical reactions of organic compounds in liquid ammonia
resolves10.1021/ja00996a006
Temperature-dependent electron spin resonance studies. I. Cyclooctatetraene anion radical
resolves10.1021/ja01008a024
Photolyses of trienes. II. Selective photoreactions of 2,7,7-trimethylcycloheptatriene
resolves10.1021/j100722a011
Temperature-dependent electron spin resonance studies. II. Cyclooctatetraene anion radical
resolves10.1021/ja01054a031
Anion radicals in liquid ammonia. III. Activation parameters for the electron transfer between cyclooctatertraene dianion and anion radical
resolves10.1021/j100659a020
Barrier to internal rotation in amides. IV. N,N-Dimethylamides. Substituent and solvent effects
resolves10.1016/0368-2048(95)02347-X
Many-electron effects in the valence photoemission spectrum of 1,3,5,7-cyclooctatetraene
resolves10.1016/0584-8539(91)80152-9
A reinvestigation of the vibrational spectra of cyclooctatetraene and cyclooctatetraene-d8
resolves10.1021/ja00421a004
Photoionization of anions in rigid media: absorption and emission spectroscopy of cyclooctatetraene radical anions, its ion pairs, and triple ions
resolves10.1021/ja01054a057
Stereochemically nonrigid organometallic molecules. XXVI. New evidence for the 1,2-shift pathway in fluxional monohaptocyclopentadienylmetal compounds
resolves10.1021/j100025a020
The Electronic Structure of Cyclooctatetraene and the Modern Valence-Bond Understanding of Antiaromaticity
resolves10.1021/ja00012a019
Bond alternation and unpaired spin distributions in the radical anions of cyclooctatetraene and monosubstituted derivatives. An ab initio study
resolves10.1021/ja00040a072
A new phenol synthesis from the rhodium (I) catalyzed reaction of cyclopropenes and alkynes
resolves10.1021/ja972628o
Structures, Energetics, and Chemical Reactions of Anions Derived from Cyclooctatetraene
resolves10.1021/cr00005a001
Approximate density functional theory as a practical tool in molecular energetics and dynamics
resolves10.1021/cr00031a013
Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent
resolves10.1103/PhysRevA.38.3098
Density-functional exchange-energy approximation with correct asymptotic behavior
resolves10.1063/1.469990
Incorporation of solvent effects into density functional calculations of molecular energies and geometries
resolves10.1016/0301-0104(91)80125-2
Electron correlation and solvation effects. II. The description of the vibrational properties of a water molecule in a dielectric given by the application of the polarizable continuum model with inclusion of correlation effects
resolves10.1016/0301-0104(88)87274-4
Theory of particle transfer dynamics in solvated molecular complexes: analytic solutions of the discrete time-dependent nonlinear Schrödinger equation. I. Conservative system
resolves10.1016/0301-0104(89)87054-5
Nonlinearity and irreversibility in the theory of the solvent effect of proton transfer dynamics. II. Dissipative system
resolves10.1016/S1044-0305(98)00092-0
Electron inity of 1,3,5,7-cyclooctatetraene determined by the kinetic method
resolves10.1021/j150604a016
Pulse radiolysis of aqueous solutions of benzyltrialkylammonium cations. Reactions with the primary transients from water radiolysis
resolves10.1021/j100266a014
Emission spectra of supersonically cooled halocyanide cations, XCN+ (X = Cl, Br, I): ~A2.SIGMA.+ .fwdarw. ~B2.PI. and ~B2.PI. .fwdarw. ~X2.PI. band systems
resolves10.1021/ja00103a021
A Method for Computing One-Electron Reduction Potentials and Its Application to p-Benzoquinone in Water at 300 K
resolves10.1021/jp952899q
Electron Affinities of Substituted <i>p</i>-Benzoquinones from Hybrid Hartree−Fock/Density-Functional Calculations
resolves10.1021/ic9605736
Stabilization of High Oxidation States in Transition Metals. 2.<sup>1</sup> WCl<sub>6</sub> Oxidizes [WF<sub>6</sub>]<sup>-</sup>, but Would PtCl<sub>6</sub> Oxidize [PtF<sub>6</sub>]<sup>-</sup>? An Electrochemical and Computational Study of 5d Transition Metal Halides: [MF<sub>6</sub>]<i><sup>z</sup></i> versus [MCl<sub>6</sub>]<i><sup>z</sup></i> (M = Ta to Pt; <i>z</i> = 0, 1−, 2−)
resolves10.1021/ic980730w
CuZn Superoxide Dismutase Geometry Optimization, Energetics, and Redox Potential Calculations by Density Functional and Electrostatic Methods
resolves10.1039/a909076b
Computational electrochemistry: aqueous one-electron oxidation potentials for substituted anilines
resolves10.1039/a908362f
Calculations of the electronic structure of substituted indoles and prediction of their oxidation potentials
resolves10.1021/jp961852h
Calculated One-Electron Reduction Potentials and Solvation Structures for Selected <i>p</i>-Benzoquinones in Water
resolves10.1002/qua.560100211
A new energy decomposition scheme for molecular interactions within the Hartree‐Fock approximation
The 46 references without a DOI — listed, not checked
no DOI — not checkedGrundzüge der Theorie ungesättigter und aromatischer Verbindungen
no DOI — not checkedAromaticity: Chem. Rev
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no DOI — not checkedja0169051b00002/ja0169051b00002_2
no DOI — not checkedja0169051b00002/ja0169051b00002_5
no DOI — not checkedja0169051b00002/ja0169051b00002_6
no DOI — not checkedja0169051b00002/ja0169051b00002_7
no DOI — not checkedja0169051b00002/ja0169051b00002_10
no DOI — not checkedja0169051b00002/ja0169051b00002_11
no DOI — not checkedja0169051b00002/ja0169051b00002_12
no DOI — not checkedja0169051b00002/ja0169051b00002_13
no DOI — not checkedja0169051b00003/ja0169051b00003_3
no DOI — not checkedja0169051b00004/ja0169051b00004_3
no DOI — not checkedja0169051b00006/ja0169051b00006_2
no DOI — not checkedja0169051b00006/ja0169051b00006_8
no DOI — not checkedja0169051b00007/ja0169051b00007_1
no DOI — not checkedja0169051b00008/ja0169051b00008_2
no DOI — not checkedja0169051b00008/ja0169051b00008_3
no DOI — not checkedja0169051b00008/ja0169051b00008_4
no DOI — not checkedja0169051b00008/ja0169051b00008_7
no DOI — not checkedja0169051b00008/ja0169051b00008_12
no DOI — not checkedja0169051b00008/ja0169051b00008_14
no DOI — not checkedja0169051b00008/ja0169051b00008_16
no DOI — not checkedDensity Functional Theory of Atoms and Molecules
no DOI — not checkedja0169051b00011/ja0169051b00011_1
no DOI — not checkedja0169051b00011/ja0169051b00011_2
no DOI — not checkedja0169051b00011/ja0169051b00011_3
no DOI — not checkedja0169051b00011/ja0169051b00011_4
no DOI — not checkedja0169051b00012/ja0169051b00012_2
no DOI — not checkedja0169051b00013/ja0169051b00013_1
no DOI — not checked(b)DMol3; Molecular Simulations Inc. San Diego, CA, 1997 (c)ADF 1999; Baerends, E. J.; Bérces, A.; Bo, C.; Boerrigter, P. M.; Cavallo, L.; Deng, L.; Dickson, R. M.; Ellis, D. E.; Fan, L.; Fischer, T. H.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Groeneveld, J. A.; Gritsenko, O. V.; Harris, F. E.; van den Hoek, P.; Jacobsen, H.; van Kessel, G.; Kootstra, F.; van Lenthe, E.; Osinga, V. P.; Philipsen, P. H. T.; Post, D.; Pye, C. C.; Ravenek, W.; Ros, P.; Schipper, P. R. T.; Schreckenbach, G.; Snijders, J. G.; Sola, M.; Swerhone, D.; te Velde, G.; Vernooijs, P.; Versluis, L.; Visser, O.; van Wezenbeek, E.; Wiesenekker, G.; Wolff, S. K.; Woo, T. K.; Ziegler, T.
no DOI — not checkedja0169051b00014/ja0169051b00014_1
no DOI — not checkedja0169051b00014/ja0169051b00014_3
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no DOI — not checkedja0169051b00019/ja0169051b00019_7
no DOI — not checkedja0169051b00019/ja0169051b00019_9
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no DOI — not checkedja0169051b00019/ja0169051b00019_16
no DOI — not checkedja0169051b00022/ja0169051b00022_1
no DOI — not checkedThis phenomenon is known as theconvexity principle, for which no formal proof exists. However, there is no known example of a system where this principle is violated for purely and intrinsically electronic reasons. See ref 9a, p 72.
no DOI — not checkedA. J.
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