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Pyrazolium- and 1,2-Cyclopentadiene-Based Ligands as σ-Donors: a Theoretical Study of Electronic Structure and Bonding

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Outgoing claims: the papers this work cites, builds on, or argues with.

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1,2,4,6-Cycloheptatetraene: Room-Temperature Stabilization inside a Hemicarcerand
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A New Look at Electron Localization
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ELF: The Electron Localization Function
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A Carbocyclic Carbene as an Efficient Catalyst Ligand for CC Coupling Reactions
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Carbodiphosphoranes: The Chemistry of Divalent Carbon(0)
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C(NHC) 2 : Divalent Carbon(0) Compounds with N‐Heterocyclic Carbene Ligands—Theoretical Evidence for a Class of Molecules with Promising Chemical Properties
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Synthesis of an Extremely Bent Acyclic Allene (A “Carbodicarbene”): A Strong Donor Ligand
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Synthesis and Ligand Properties of Stable Five‐Membered‐Ring Allenes Containing Only Second‐Row Elements
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Synthesis and Ligand Properties of a Persistent, All‐Carbon Four‐Membered‐Ring Allene
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Stable Cyclic Carbenes and Related Species beyond Diaminocarbenes
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Bonding Analysis of N‐Heterocyclic Carbene Tautomers and Phosphine Ligands in Transition‐Metal Complexes: A Theoretical Study
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Orbital Overlap and Chemical Bonding
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Divalent Carbon(0) Chemistry, Part 1: Parent Compounds
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Divalent Carbon(0) Chemistry, Part 2: Protonation and Complexes with Main Group and Transition Metal Lewis Acids
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Do Extremely Bent Allenes Exist?
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Carbodicarbenes and Related Divalent Carbon(0) Compounds
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Generation and Reactivity of 1,2‐Cyclohexadiene under Mild Reaction Conditions
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Optimized Slater‐type basis sets for the elements 1–118
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Zur Existenz niedriggliedriger Cycloalkine, XIV. Über das reaktive Verhalten von 1‐Lithium‐2‐brom‐cyclopenten
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A new energy decomposition scheme for molecular interactions within the Hartree‐Fock approximation
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Energy-adjustedab initio pseudopotentials for the second and third row transition elements
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On the calculation of bonding energies by the Hartree Fock Slater method
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A graphics program for the analysis and display of molecular dynamics trajectories
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A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
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Resonance structures of N-heterocyclic carbenes
inferredcites →https://doi.org/10.1016/j.jorganchem.2008.03.016openalex-snapshot
Carbocyclic carbene ligands in palladium-catalyzed C–N coupling reactions
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N-Heterocyclic carbenes: deducing σ- and π-contributions in Rh-catalyzed hydroboration and Pd-catalyzed coupling reactions
inferredcites →https://doi.org/10.1016/s0009-2614(98)00862-8openalex-snapshot
RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
inferredcites →https://doi.org/10.1016/s0040-4039(02)00501-4openalex-snapshot
The first generation and trapping of a five-membered ring allene: 2-dehydro-3a,4,5,6,6a-pentahydropentalene
inferredcites →https://doi.org/10.1016/s1093-3263(98)00003-5openalex-snapshot
Visualization of solvation structures in liquid mixtures
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Strained cyclic cumulenes
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Beyond Conventional N -Heterocyclic Carbenes: Abnormal, Remote, and Other Classes of NHC Ligands with Reduced Heteroatom Stabilization
inferredcites →https://doi.org/10.1021/cr800516gopenalex-snapshot
Carbocyclic Carbene Metal Complexes
inferredcites →https://doi.org/10.1021/ja00062a071openalex-snapshot
Synthesis and structure of (trimethylphosphine)zirconocene-3-methyl-1,2-cyclohexadiene: first metal complex of a six-membered allene
inferredcites →https://doi.org/10.1021/ja00173a050openalex-snapshot
Carbanion photochemistry: a new photochemical route to strained cyclic allenes
inferredcites →https://doi.org/10.1021/ja00289a002openalex-snapshot
Small-ring cyclic cumulenes: theoretical studies of the structure and barrier to inversion in cyclic allenes
inferredcites →https://doi.org/10.1021/ja00370a074openalex-snapshot
1,2,4,6-Cycloheptatetraene
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Cyclic allenes. I. Electronic structure and probable deformation of the allene linkage when included in a ring. INDO-MO [intermediate neglect of differential overlap-molecular orbitial] study
inferredcites →https://doi.org/10.1021/ja00988a026openalex-snapshot
Coupling reactions of 1-chlorocyclopentene, 1-chlorocyclohexene, and 1-chlorocycloheptene with phenyllithium. The question of cycloallenic intermediates
inferredcites →https://doi.org/10.1021/ja01087a015openalex-snapshot
Evidence for Cyclohexyne and Cyclopentyne as Intermediates in the Coupling Reactions of Phenyllithium with 1-Chlorocyclohexene and 1-Chlorocyclopentene1,2
inferredcites →https://doi.org/10.1021/ja903396eopenalex-snapshot
Exocyclic Delocalization at the Expense of Aromaticity in 3,5-bis(π-Donor) Substituted Pyrazolium Ions and Corresponding Cyclic Bent Allenes
inferredcites →https://doi.org/10.1021/jo060698kopenalex-snapshot
Strain Estimates for Small-Ring Cyclic Allenes and Butatrienes
inferredcites →https://doi.org/10.1021/jo960884yopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp993496jopenalex-snapshot
Spectroscopic Characterization of Matrix-Isolated Phenylcarbene and Cycloheptatetraene
inferredcites →https://doi.org/10.1021/om00031a057openalex-snapshot
Synthesis and reactivity of 7-chloro-7-[tricarbonyl(.eta.5-cyclopentadienyl)tungstenio]dibenzonorcaradiene
inferredcites →https://doi.org/10.1021/om00129a037openalex-snapshot
A novel reactivity in the reaction of cycloheptatetraene with Pt(PPh3)3
inferredcites →https://doi.org/10.1021/om00131a032openalex-snapshot
Bis(triphenylphosphine)platinum complexes of cycloheptatetraene, benzocycloheptatetraene and dibenzocycloheptatetraene
inferredcites →https://doi.org/10.1021/om020311dopenalex-snapshot
Nature of the Metal−Ligand Bond in M(CO)5PX3 Complexes (M = Cr, Mo, W; X = H, Me, F, Cl): Synthesis, Molecular Structure, and Quantum-Chemical Calculations
inferredcites →https://doi.org/10.1021/om049221uopenalex-snapshot
Gold(I) N-Heterocyclic Carbene and Carbazolate Complexes
inferredcites →https://doi.org/10.1021/om7009107openalex-snapshot
Palladium(II) Pyrazolin-4-ylidenes: Remote N-Heterocyclic Carbene Complexes and Their Catalytic Application in Aqueous Suzuki−Miyaura Coupling
inferredcites →https://doi.org/10.1021/om8010849openalex-snapshot
Palladium(II) Pyrazolin-4-ylidenes: Substituent Effects on the Formation and Catalytic Activity of Pyrazole-Based Remote NHC Complexes
inferredcites →https://doi.org/10.1021/om900358ropenalex-snapshot
Domino Approach to Benzofurans by the Sequential Sonogashira/Hydroalkoxylation Couplings Catalyzed by New N-Heterocyclic-Carbene-Palladium Complexes
inferredcites →https://doi.org/10.1038/371683a0openalex-snapshot
Classification of chemical bonds based on topological analysis of electron localization functions
inferredcites →https://doi.org/10.1039/b508541aopenalex-snapshot
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
inferredcites →https://doi.org/10.1039/b512419kopenalex-snapshot
A first structural and theoretical comparison of pyridinylidene-type rNHC (remote N-heterocyclic carbene) and NHC complexes of Ni( ii ) obtained by oxidative substitution
inferredcites →https://doi.org/10.1039/b615441gopenalex-snapshot
Preparation and characterization of the first pyrazole-based remote N-heterocyclic carbene complexes of palladium(ii)
inferredcites →https://doi.org/10.1039/c0dt01037eopenalex-snapshot
Pyrazolin-4-ylidenes: a new class of intriguing ligands
inferredcites →https://doi.org/10.1063/1.462209openalex-snapshot
Second-order perturbation theory with a complete active space self-consistent field reference function
inferredcites →https://doi.org/10.1063/1.466059openalex-snapshot
Relativistic regular two-component Hamiltonians
inferredcites →https://doi.org/10.1063/1.467943openalex-snapshot
Relativistic total energy using regular approximations
inferredcites →https://doi.org/10.1063/1.472933openalex-snapshot
Rationale for mixing exact exchange with density functional approximations
inferredcites →https://doi.org/10.1063/1.478522openalex-snapshot
Toward reliable density functional methods without adjustable parameters: The PBE0 model
inferredcites →https://doi.org/10.1063/1.478813openalex-snapshot
Geometry optimizations in the zero order regular approximation for relativistic effects
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-snapshot
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.1103/physrevlett.78.1396openalex-snapshot
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
inferredcites →https://doi.org/10.1107/s0021889807067908openalex-snapshot
Mercury CSD 2.0 – new features for the visualization and investigation of crystal structures
inferredcites →https://doi.org/10.3184/030823403103172797openalex-snapshot
Evidence for the formation of a New Five-Membered Ring Cyclic Allene: Generation of 1-Cyclopenta-1,2-Dien-1-Ylbenzene
inferredcites →https://doi.org/10.3390/i3040360openalex-snapshot
Can Unrestricted Density-Functional Theory Describe Open Shell Singlet Biradicals?

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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