Application of the pople-santry-segal CNDO method to the cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane
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- Type
- article
- Published
- 1968-01-01
- Cited by
- 3,582
- References
- 56
- OpenAlex
- https://openalex.org/W2042944554
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:98193284
Keywords
CNDO/2, Chemistry, Computational chemistry, Ring (chemistry), Organic chemistry
References
- Selection Rules for Sigmatropic Reactions (福井謙一とフロンティア軌導理論) -- (参考論文)
- Stereochemistry of Electrocyclic Reactions (福井謙一とフロンティア軌導理論) -- (参考論文)
- Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
- Extended Hückel theory—vi : Excited states and photochemistry of diazirines and diazomethanes
- Electronic Population Analysis on LCAO‐MO Molecular Wave Functions. III. Effects of Hybridization on Overlap and Gross AO Populations
- Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies
- Extended Hückel Theory. III. Compounds of Boron and Nitrogen
- An Extended Hückel Theory. I. Hydrocarbons
- Small-Ring Compounds. IV. Interconversion Reactions of Cyclobutyl, Cyclopropylcarbinyl and Allylcarbinyl Derivatives
- I. The properties of certain strained hydrocarbons
- Simplified SCF Method for σ‐Bonded Systems. I. Physical Properties of Hydrogen Halides
- Orbital Symmetries and endo-exo Relationships in Concerted Cycloaddition Reaction (福井謙一とフロンティア軌導理論) -- (参考論文)
- Structures of Ethylene Oxide and Cyclopropane
- Solvolytic reactions of bicyclo[3.1.0]hexane-6-methanol
- Solvolytic Studies of cis- and trans-2,2,4,4-Tetramethylcyclobutane Derivatives1
- Extended Hückel Theory. IV. Carbonium Ions
- Extended Hückel Theory. II. σ Orbitals in the Azines
- Acetolysis of exo-bicyclo[2.1.0]pentane-5-methyl tosylate; cyclopropylcarbinyl intermediates in solvolytic reactions☆
- C13 Splittings in Proton Magnetic Resonance Spectra. I. Hydrocarbons
- The unusual thermal isomerization in a series of substituted bicyclobutanes and cyclobutenes.
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- Electron sharing indexes at the correlated level. Application to aromaticity calculations.
- The Investigation of Structure-Activity Relationships of Tacrine Analogues: Electronic-Topological Method
- Photochemical reduction of carbon dioxide catalyzed by a ruthenium-substituted polyoxometalate.
- Investigation of spin-flip reactions of Zr + CH3CN by relativistic density functional theory.
- Theoretical study of the importance of the spectator groups on the hydrolysis of phosphate triesters.
- A remarkable cis- and trans-spanning dibenzylidene acetone diphosphine chelating ligand (dbaphos).
- Reactivity of fluoro-substituted bis(thiocarbonyl) donors with diiodine: an XRD, FT-Raman, and DFT investigation.
- 1,3-Cationic alkylidene migration of nonclassical carbocation: a density functional theory study on gold(I)-catalyzed cycloisomerization of 1,5-enynes containing cyclopropene moiety.
- Structure-activity relationships in cytotoxic Au(I)/Au(III) complexes derived from 2-(2'-pyridyl)benzimidazole.
- Reaction of Np atom with H2O in the gas phase: reaction mechanisms and ab initio molecular dynamics study
- Aluminum Monocation Basicity and Affinity Scales
- Activation of 7-Silanorbornadienes by N-Heterocyclic Carbenes: A Selective Way to N-Heterocyclic-Carbene-Stabilized Silylenes.
- Metal-Mediated Addition of N-Nucleophiles to Isocyanides: Mechanistic Aspects
- Boron-Stabilized Planar Neutral π-Radicals with Well-Balanced Ambipolar Charge-Transport Properties.
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- Fluoroborylene Complexes FBMF2 (M = Sc, Y, La, Ce): Matrix Infrared Spectra and Quantum Chemical Calculations.
- Theoretical studies on the structures, material properties, and IR spectra of polymorphs of 3,4-bis(1H-5-tetrazolyl)furoxan
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