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Aromaticity and antiaromaticity in monoheterocyclic three‐membered rings: Application of natural bond orbital theory
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Spectroscopic and Theoretical Investigations of Electrophilic Bromination Reactions of Alkynes: The First Evidence for π Complexes as Reaction Intermediates
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Selenirenium and Tellurirenium Ions
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An Energetic Measure of Aromaticity and Antiaromaticity Based on the Pauling–Wheland Resonance Energies
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Aromaticity in Group 14 Homologues of the Cyclopropenylium Cation
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Attempts to Synthesize a Thiirane, Selenirane, and Thiirene by Dealkylation of Chalcogeniranium and Thiirenium Salts
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Why is Benzene Unique? Screening Magnetic Properties of C 6 H 6 Isomers
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On the performance of some aromaticity indices: A critical assessment using a test set
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Multiwfn: A multifunctional wavefunction analyzer
inferredcites →https://doi.org/10.1002/jcc.23060openalex-snapshot
Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives
inferredcites →https://doi.org/10.1002/jcc.25873openalex-snapshot
NBO 7.0 : New vistas in localized and delocalized chemical bonding theory
inferredcites →https://doi.org/10.1002/qua.22453openalex-snapshot
A study of aromatic three membered rings
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Aromaticity, the Hückel 4 n+2 Rule and Magnetic Current
inferredcites →https://doi.org/10.1007/pl00010724openalex-snapshot
σ*-Aromaticity in Three-Membered Rings
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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
inferredcites →https://doi.org/10.1007/s00894-015-2736-8openalex-snapshot
Bonding, aromaticity, and planar tetracoordinated carbon in Si2CH2 and Ge2CH2
inferredcites →https://doi.org/10.1016/0166-1280(88)80248-3openalex-snapshot
Analysis of the geometry of the hydroxymethyl radical by the “different hybrids for different spins” natural bond orbital procedure
inferredcites →https://doi.org/10.1016/j.comptc.2015.11.020openalex-snapshot
Aromaticity/antiaromaticity of phospha-analogues of carbocyclic ions: A DFT investigation
inferredcites →https://doi.org/10.1021/acs.inorgchem.2c00067openalex-snapshot
Accurate Ring Strain Energies of Unsaturated Three-Membered Heterocycles with One Group 13–16 Element
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Reexamination of NICSπ,zz: Height Dependence, Off-Center Values, and Integration
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Experimental and DFT Studies on the Identity Exchange Reactions between Phenyl Chalcogen Iranium Ions and Alkenes
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Aromaticity of 1-Heterocyclopropenes Containing an Atom of Group 14 or 4
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Phosphirenium Ions as Masked Phosphenium Catalysts: Mechanistic Evaluation and Application in Synthesis
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Energetic Aspects of Cyclic Pi-Electron Delocalization: Evaluation of the Methods of Estimating Aromatic Stabilization Energies
inferredcites →https://doi.org/10.1021/cr030088+openalex-snapshot
Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion
inferredcites →https://doi.org/10.1021/ct400642yopenalex-snapshot
Free Cyclooctatetraene Dianion: Planarity, Aromaticity, and Theoretical Challenges
inferredcites →https://doi.org/10.1021/ja00076a061openalex-snapshot
The role of delocalization in benzene
inferredcites →https://doi.org/10.1021/ja00179a005openalex-snapshot
Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations
inferredcites →https://doi.org/10.1021/ja00302a016openalex-snapshot
The chemistry of free and complexed phosphirenes: reactivity toward electrophiles, nucleophiles, and conjugated dienes
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Nucleus-Independent Chemical Shifts: A Simple and Efficient Aromaticity Probe
inferredcites →https://doi.org/10.1021/jo010062nopenalex-snapshot
Application of Natural Bond Orbital Analysis to Delocalization and Aromaticity in C-Substituted Tetrazoles
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To What Extent Can Aromaticity Be Defined Uniquely?
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How Well Can New-Generation Density Functionals Describe Protonated Epoxides Where Older Functionals Fail?
inferredcites →https://doi.org/10.1021/jo1020097openalex-snapshot
Consistent Aromaticity Evaluations of Methylenecyclopropene Analogues
inferredcites →https://doi.org/10.1021/jo971441copenalex-snapshot
Ab Initio Theoretical Investigation of the Formation of Phosphirenylium Ions from 1-Halo-1H-phosphirenes1
inferredcites →https://doi.org/10.1021/jo991731oopenalex-snapshot
X-ray Structures and Anionotropic Rearrangements of Di-tert-butyl-Substituted Thiiranium and Thiirenium Ions. A Structure−Reactivity Relationship
inferredcites →https://doi.org/10.1021/jp0724065openalex-snapshot
Block-Localized Wavefunction (BLW) Method at the Density Functional Theory (DFT) Level
inferredcites →https://doi.org/10.1021/jp961882kopenalex-snapshot
Thermochemical Assessment of the Aromatic and Antiaromatic Characters of the Cyclopropenyl Cation, Cyclopropenyl Anion, and Cyclopropenyl Radical: A High-Level Computational Study
inferredcites →https://doi.org/10.1021/ol0261332openalex-snapshot
Recommendations for the Evaluation of Aromatic Stabilization Energies
inferredcites →https://doi.org/10.1021/ol0529546openalex-snapshot
Which NICS Aromaticity Index for Planar π Rings Is Best?
inferredcites →https://doi.org/10.1021/ol102012dopenalex-snapshot
Aromaticity and Relative Stabilities of Azines
inferredcites →https://doi.org/10.1021/ol401154ropenalex-snapshot
Substituent Effects on “Hyperconjugative” Aromaticity and Antiaromaticity in Planar Cyclopolyenes
inferredcites →https://doi.org/10.1039/a709063copenalex-snapshot
X-Ray structure of bridged 2,2′-bi(adamant-2-ylidene) chloronium cation and comparison of its reactivity with a singly-bonded chloroarenium cation
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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/b606835aopenalex-snapshot
Direct estimate of conjugation and aromaticity in cyclic compounds with the EDA method
inferredcites →https://doi.org/10.1039/c2cc33521bopenalex-snapshot
Is cyclobutadiene really highly destabilized by antiaromaticity?
inferredcites →https://doi.org/10.1039/c5cp05222jopenalex-snapshot
Unification of ground-state aromaticity criteria – structure, electron delocalization, and energy – in light of the quantum chemical topology
inferredcites →https://doi.org/10.1039/c9cp02387aopenalex-snapshot
Aromaticity of unsaturated BEC 4 heterocycles (E = N, P, As, Sb, O, S, Se, Te)
inferredcites →https://doi.org/10.1039/d1cp04494jopenalex-snapshot
Experimental and theoretical investigations into the mechanisms of haliranium ion π-ligand exchange reactions with cyclic alkenes in the gas phase
inferredcites →https://doi.org/10.1055/s-0033-1341160openalex-snapshot
Desymmetrization as a Strategy in Asymmetric Halocyclization Reactions
inferredcites →https://doi.org/10.1080/0144235x.2016.1192262openalex-snapshot
What is NBO analysis and how is it useful?
inferredcites →https://doi.org/10.1107/s2052520616003954openalex-snapshot
The Cambridge Structural Database
inferredcites →https://doi.org/10.1351/pac198052061623openalex-snapshot
4n-π electron antiaromatic heterocycles
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.2139/ssrn.4809286openalex-extracted
Oxirene and Thiirene: Molecular Aggregation and Interaction with Water
inferred← citeshttps://doi.org/10.1002/ange.7558823openalex-snapshot
1,4‐Digermacyclopenta‐1,3‐diene: Continuous Cyclic σ*–π Delocalization Enables Aromatic Stabilization in a Heavy‐Element 4π System
inferred← citeshttps://doi.org/10.1002/anie.7558823openalex-snapshot
1,4‐Digermacyclopenta‐1,3‐diene: Continuous Cyclic σ*–π Delocalization Enables Aromatic Stabilization in a Heavy‐Element 4π System
inferred← citeshttps://doi.org/10.1002/slct.202301403openalex-snapshot
Neutral Three Membered 2π Aromatic Beryllacycle having σ hole
inferred← citeshttps://doi.org/10.1007/s00894-024-06193-8openalex-snapshot
Constructing, in silico, molecular self-aggregates and micro-hydrated complexes of oxirene and thiirene
inferred← citeshttps://doi.org/10.1016/j.ctta.2023.100121openalex-snapshot
Enthalpy of Formation of Carbocycles: A Precise Theoretical Determination of Experimentally Imprecise Measurements.
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A novel flocculant based on "happy molecules" for the efficient removal of NSAIDs and NOM complexes: Role of parallel π-π stacking force
inferred← citeshttps://doi.org/10.1016/j.jmgm.2023.108615openalex-snapshot
Theoretical determination of the standard enthalpies of formation of alkyl radicals using the concept of a complete set of homodesmotic reactions
inferred← citeshttps://doi.org/10.1021/acs.organomet.5c00149openalex-snapshot
Effects of Countercations in Dianionic Dibenzosilepinyl Salts on the Structure and Hyperconjugative Antiaromaticity
inferred← citeshttps://doi.org/10.70675/3ee24690z13c7z4717z86a9zdd860d50f053openalex-snapshot
Chemistry of silirenes : annulation, methylalumination and silirenium ions
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