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Polycyclic Benzenoids: Why Kinked is More Stable than Straight
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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The Case for Steric Repulsion Causing the Staggered Conformation of Ethane
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Buchbesprechung: Chemical Bonding and Molecular Geometry From Lewis to Electron Densities. Von Ronald J. Gillespie und Paul L. A. Popelier
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Pauli Repulsions Exist Only in the Eye of the Beholder
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Progress in nuclear magnetic resonance spectroscopy
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A Compilation of Physical, Spectroscopic and Photophysical Properties of Polycyclic Aromatic Hydrocarbons
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Role of Frontier Orbitals in Chemical Reactions
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Universality among topological properties of electron density associated with the hydrogen–hydrogen nonbonding interactions
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The effect of steric repulsion on the torsional potential of n-butane: a theoretical study
inferred← citeshttps://doi.org/10.1016/j.tetlet.2020.152663openalex-snapshot
Synthesis of chryseno[1,2-b]heteroarenes and phenanthro[1,2-b:8,7-b']diheteroarenes by an SNAr-anionic cyclization cascade reaction strategy
inferred← citeshttps://doi.org/10.1016/j.theochem.2008.08.024openalex-snapshot
The topological analysis of electronic charge densities: A reassessment of foundations
inferred← citeshttps://doi.org/10.1021/acs.chemrev.4c00297openalex-snapshot
The Analysis of Electron Densities: From Basics to Emergent Applications
inferred← citeshttps://doi.org/10.1021/acs.energyfuels.1c02193openalex-snapshot
Applications of Noncontact Atomic Force Microscopy in Petroleum Characterization: Opportunities and Challenges
inferred← citeshttps://doi.org/10.1021/acs.energyfuels.2c04192openalex-snapshot
Unexpected Structural Effects on the Onset of Thermal Reactions of Aromatic Hydrocarbons
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.8b00089openalex-snapshot
Diboryne Nanostructures Stabilized by Multitopic N-Heterocyclic Carbenes: A Computational Study
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00909openalex-snapshot
Database of Nuclear Independent Chemical Shifts (NICS) versus NICSZZ of Polycyclic Aromatic Hydrocarbons (PAHs)
inferred← citeshttps://doi.org/10.1021/acs.joc.1c02050openalex-snapshot
Antiaromaticity-Promoted Radical Stability in α-Methyl Heterocyclics
inferred← citeshttps://doi.org/10.1021/acs.joc.5b01779openalex-snapshot
Origin of Fluorine/Sulfur Gauche Effect of β-Fluorinated Thiol, Sulfoxide, Sulfone, and Thionium Ion
inferred← citeshttps://doi.org/10.1021/acs.joc.7b00906openalex-snapshot
Can Baird’s and Clar’s Rules Combined Explain Triplet State Energies of Polycyclic Conjugated Hydrocarbons with Fused 4 n π- and (4 n + 2)π-Rings?
inferred← citeshttps://doi.org/10.1021/acs.joc.9b02526openalex-snapshot
Tuning the Strength of the Resonance-Assisted Hydrogen Bond in Acenes and Phenacenes with Two o-Hydroxyaldehyde Groups—The Importance of Topology
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b02520openalex-snapshot
Binding of Small Gas Molecules by Metal–Bipyridyl Monocationic Complexes (Metal = Cu, Ag, Au) and Possible Bond Activations Therein
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b02521openalex-snapshot
Aromaticity of Nonplanar Fully Benzenoid Hydrocarbons
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b04752openalex-snapshot
Quantification of Hydrogen Bond Strength Based on Interaction Coordinates: A New Approach
inferred← citeshttps://doi.org/10.1021/acs.organomet.9b00653openalex-snapshot
Probing the Aromaticity and Stability of Metallatricycles by DFT Calculations: Toward Clar Structure in Organometallic Chemistry
inferred← citeshttps://doi.org/10.1021/acsearthspacechem.1c00341openalex-snapshot
Polarizability in Astrochemical Studies of Complex Carbon-Based Compounds
inferred← citeshttps://doi.org/10.1021/ci800061qopenalex-snapshot
Why Are the Kinked Polyacenes More Stable than the Straight Ones? A Topological Study and Introduction of a New Topological Index of Aromaticity
inferred← citeshttps://doi.org/10.1021/cr400252hopenalex-snapshot
Aromaticity from the Viewpoint of Molecular Geometry: Application to Planar Systems
inferred← citeshttps://doi.org/10.1021/ct2001842openalex-snapshot
Nature of Chemical Interactions from the Profiles of Electron Delocalization Indices
inferred← citeshttps://doi.org/10.1021/ct3000553openalex-snapshot
Why Cyclooctatetraene Is Highly Stabilized: The Importance of “Two-Way” (Double) Hyperconjugation
inferred← citeshttps://doi.org/10.1021/ct301070fopenalex-snapshot
Chemical Interactions and Spin Structure in (O2)4: Implications for the ε-O2Phase
inferred← citeshttps://doi.org/10.1021/ic100090hopenalex-snapshot
Experimental Electron Density Study of Tetrakis-μ-(acetylsalicylate)dicopper(II): a Polymeric Structure with Cu···Cu Short Contacts
inferred← citeshttps://doi.org/10.1021/ja110973mopenalex-snapshot
Linear- and Angular-Shaped Naphthodithiophenes: Selective Synthesis, Properties, and Application to Organic Field-Effect Transistors
inferred← citeshttps://doi.org/10.1021/jacs.3c01644openalex-snapshot
Infinitenes as the Most Stable Form of Cycloarenes: The Interplay among π Delocalization, Strain, and π–π Stacking
inferred← citeshttps://doi.org/10.1021/jacs.7b07884openalex-snapshot
Intramolecular London Dispersion Interaction Effects on Gas-Phase and Solid-State Structures of Diamondoid Dimers
inferred← citeshttps://doi.org/10.1021/jo201639kopenalex-snapshot
An Analysis of the Isomerization Energies of 1,2-/1,3-Diazacyclobutadiene, Pyrazole/Imidazole, and Pyridazine/Pyrimidine with the Turn-Upside-Down Approach
inferred← citeshttps://doi.org/10.1021/jo8014159openalex-snapshot
Interplay of π-Electron Delocalization and Strain in [n](2,7)Pyrenophanes
inferred← citeshttps://doi.org/10.1021/jo802498hopenalex-snapshot
Interplay between Intramolecular Resonance-Assisted Hydrogen Bonding and Local Aromaticity. II. 1,3-Dihydroxyaryl-2-aldehydes
inferred← citeshttps://doi.org/10.1021/jp0703206openalex-snapshot
Aromaticity of Distorted Benzene Rings: Exploring the Validity of Different Indicators of Aromaticity
inferred← citeshttps://doi.org/10.1021/jp0714320openalex-snapshot
Didehydrophenanthrenes: Structure, Singlet−Triplet Splitting, and Aromaticity
inferred← citeshttps://doi.org/10.1021/jp072434nopenalex-snapshot
Cyanides and Isocyanides of First-Row Transition Metals: Molecular Structure, Bonding, and Isomerization Barriers
inferred← citeshttps://doi.org/10.1021/jp073455kopenalex-snapshot
Topological Characteristics of Electron Density Distribution in SSXY → XSSY (X or Y = F, Cl, Br, I) Isomerization Reactions
inferred← citeshttps://doi.org/10.1021/jp075992aopenalex-snapshot
Detection and Evaluation of Hydrogen Bond Strength in Nucleic Acid Base Pairs
inferred← citeshttps://doi.org/10.1021/jp204001nopenalex-snapshot
Performance of the Density Matrix Functional Theory in the Quantum Theory of Atoms in Molecules
inferred← citeshttps://doi.org/10.1021/jp211105topenalex-snapshot
Resonance and Aromaticity: An Ab Initio Valence Bond Approach
inferred← citeshttps://doi.org/10.1021/jp300035wopenalex-snapshot
Do Nonbonded H--H Interactions in Phenanthrene Stabilize It Relative to Anthracene? A Possible Resolution to this Question and Its Implications for Ligands such as 2,2′-Bipyridyl
inferred← citeshttps://doi.org/10.1021/jp4092514openalex-snapshot
Description of Aromaticity with the Help of Vibrational Spectroscopy: Anthracene and Phenanthrene
inferred← citeshttps://doi.org/10.1021/jp410744xopenalex-snapshot
Physical Nature of Interactions in ZnIIComplexes with 2,2′-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Noncovalent Interactions (NCI), and Extended Transition State Coupled with Natural Orbitals for Chemical Valence (ETS-NOCV) Comparative Studies
inferred← citeshttps://doi.org/10.1021/jp4114706openalex-snapshot
First-Principles Calculations and Electron Density Topological Analysis of Covellite (CuS)
inferred← citeshttps://doi.org/10.1021/jp507309mopenalex-snapshot
Effect of Benzo-Annelation on Local Aromaticity in Heterocyclic Conjugated Compounds
inferred← citeshttps://doi.org/10.1021/jp8038797openalex-snapshot
Clar Theory for Molecular Benzenoids
inferred← citeshttps://doi.org/10.1021/om3001372openalex-snapshot
Synthesis and Properties of Bimetallic Hoveyda–Grubbs Metathesis Catalysts
inferred← citeshttps://doi.org/10.1021/om400629wopenalex-snapshot
Analysis of the Relative Stabilities of Ortho, Meta, and Para MClY(XC4H4)(PH3)2Heterometallabenzenes (M = Rh, Ir; X = N, P; Y = Cl and M = Ru, Os; X = N, P; Y = CO)
inferred← citeshttps://doi.org/10.1038/s41428-018-0072-4openalex-snapshot
Low-bandgap semiconducting polymers based on sulfur-containing phenacene-type molecules for transistor and solar cell applications
inferred← citeshttps://doi.org/10.1038/s41598-018-36218-1openalex-snapshot
Significance of hydrogen bonding and other noncovalent interactions in determining octahedral tilting in the CH3NH3PbI3 hybrid organic-inorganic halide perovskite solar cell semiconductor
inferred← citeshttps://doi.org/10.1039/b823382aopenalex-snapshot
Hypovalency—a kinetic-energy density description of a 4c–2e bond
inferred← citeshttps://doi.org/10.1039/b913895aopenalex-snapshot
Graph–topological approach to magnetic properties of benzenoid hydrocarbons
inferred← citeshttps://doi.org/10.1039/b926828fopenalex-snapshot
The activation strain model of chemical reactivity
inferred← citeshttps://doi.org/10.1039/c0cp01446jopenalex-snapshot
Defining rules of aromaticity: a unified approach to the Hückel, Clar and Randić concepts
inferred← citeshttps://doi.org/10.1039/c0dt00083copenalex-snapshot
Kinetic energy density and covalent bonding – a complementary analysis at the border of bond and no bond
inferred← citeshttps://doi.org/10.1039/c1cp20530gopenalex-snapshot
Does the concept of Clar's aromatic sextet work for dicationic forms of polycyclic aromatic hydrocarbons?—testing the model against charged systems in singlet and triplet states
inferred← citeshttps://doi.org/10.1039/c1nj20108eopenalex-snapshot
The effect of benzoannulation on the transition state and the proton transfer equilibrium in di(2-pyridyl)methane derivatives
inferred← citeshttps://doi.org/10.1039/c2cc33974aopenalex-snapshot
On the aromatic stabilization of benzenoid hydrocarbons
inferred← citeshttps://doi.org/10.1039/c3tc31794copenalex-snapshot
Rubrene analogues with the aggregation-induced emission enhancement behaviour
inferred← citeshttps://doi.org/10.1039/c4cp03856hopenalex-snapshot
Metastable behavior of noble gas inserted tin and lead fluorides
inferred← citeshttps://doi.org/10.1039/c4tc01356eopenalex-snapshot
A thienyl peripherally substituted rubrene analogue with constant emissions and good film forming ability
inferred← citeshttps://doi.org/10.1039/c5cp06282aopenalex-snapshot
σ-Aromatic cyclic M 3 + (M = Cu, Ag, Au) clusters and their complexation with dimethyl imidazol-2-ylidene, pyridine, isoxazole, furan, noble gases and carbon monoxide
inferred← citeshttps://doi.org/10.1039/c5cp06465aopenalex-snapshot
Polycyclic aromatic hydrocarbon (PAH) formation from benzyl radicals: a reaction kinetics study
inferred← citeshttps://doi.org/10.1039/c5nj00983aopenalex-snapshot
On the stability of noble gas bound 1-tris(pyrazolyl)borate beryllium and magnesium complexes
inferred← citeshttps://doi.org/10.1039/c5ra01164gopenalex-snapshot
Energy decomposition analysis of gauche preference in 2-haloethanol, 2-haloethylamine (halogen = F, Cl), their protonated forms and anti preference in 1-chloro-2-fluoroethane
inferred← citeshttps://doi.org/10.1039/c6cp00227gopenalex-snapshot
Modulating intramolecular P⋯N pnictogen interactions
inferred← citeshttps://doi.org/10.1039/c6cp01109hopenalex-snapshot
Planar vs. three-dimensional X 6 2− , X 2 Y 4 2− , and X 3 Y 3 2− (X, Y = B, Al, Ga) metal clusters: an analysis of their relative energies through the turn-upside-down approach
inferred← citeshttps://doi.org/10.1039/c6ra14957jopenalex-snapshot
Theoretical study of intermolecular interactions in crystalline arene–perhaloarene adducts in terms of the electron density
inferred← citeshttps://doi.org/10.1039/c7nj00369bopenalex-snapshot
Theoretical study of azido gauche effect and its origin
inferred← citeshttps://doi.org/10.1039/c8cp07875kopenalex-snapshot
The effect of two types of dibenzoannulation of pentalene on molecular energies and magnetically induced currents
inferred← citeshttps://doi.org/10.1039/c9cp01011dopenalex-snapshot
Does aromaticity account for an enhanced thermodynamic stability? The case of monosubstituted azaborines and the stereoelectronic chameleonism of the NH 2 group
inferred← citeshttps://doi.org/10.1039/c9cp04345dopenalex-snapshot
Quantifying individual (anti)bonding molecular orbitals’ contributions to chemical bonding
inferred← citeshttps://doi.org/10.1039/d1cp01441bopenalex-snapshot
Acenes and phenacenes in their lowest-lying triplet states. Does kinked remain more stable than straight?
inferred← citeshttps://doi.org/10.1039/d1tc01887fopenalex-snapshot
Anthradithiophene-based organic semiconductors through regiodirected double annulations
inferred← citeshttps://doi.org/10.1039/d3sc02238bopenalex-snapshot
The borderless world of chemical bonding across the van der Waals crust and the valence region
inferred← citeshttps://doi.org/10.1039/d4cp01284dopenalex-snapshot
Designing potentially singlet fission materials with an anti-Kasha behaviour
inferred← citeshttps://doi.org/10.1039/d5ce00904aopenalex-snapshot
Benzothienobenzothiophene: recent uses as a transistor material and derivatization for adding new features in device functions
inferred← citeshttps://doi.org/10.1039/d5cp01508aopenalex-snapshot
Tetrel, nonconventional hydrogen bonds, and noticeable role of dispersion in complexes of fluoroform and carbon dichalcogenides
inferred← citeshttps://doi.org/10.1039/d5ra06485fopenalex-snapshot
A rapid, metal-free synthesis of amino- and hydroxyphenanthrenes with tunable photophysical properties
inferred← citeshttps://doi.org/10.1039/d6sc02343fopenalex-snapshot
Defying antiaromaticity – the curious case of pentalenopentalenes
inferred← citeshttps://doi.org/10.1063/1.4874258openalex-snapshot
A combined experimental and computational study of the molecular interactions between anionic ibuprofen and water
inferred← citeshttps://doi.org/10.1080/00268970902784918openalex-snapshot
On the aromatic stabilization energy of the 4N π electron pyrene
inferred← citeshttps://doi.org/10.1080/00268976.2015.1025882openalex-snapshot
Conjugation, number of Dewar resonance structures (DSs) in homologous polyzethrene and related conjugated polycyclic hydrocarbon series, and kinked versus straight
inferred← citeshttps://doi.org/10.1080/00268976.2023.2241927openalex-snapshot
Relative energies of increasingly large [ n ]helicenes by means of high-level quantum chemical methods
inferred← citeshttps://doi.org/10.1088/2041-8205/791/1/l10openalex-snapshot
POLYCYCLIC AROMATIC HYDROCARBONS WITH ARMCHAIR EDGES AND THE 12.7 μm BAND
inferred← citeshttps://doi.org/10.1088/2041-8205/797/2/l30openalex-snapshot
LABORATORY FORMATION OF FULLERENES FROM PAHS: TOP-DOWN INTERSTELLAR CHEMISTRY
inferred← citeshttps://doi.org/10.1093/nsr/nwac216openalex-snapshot
A unified superatomic-molecule theory for local aromaticity in π-conjugated systems
inferred← citeshttps://doi.org/10.1103/physreva.105.032804openalex-snapshot
Multiphoton ionization and dissociation of polycyclic aromatic hydrocarbon molecules of astrophysical interest
inferred← citeshttps://doi.org/10.1134/s0022476613030013openalex-snapshot
H-H interaction in phenanthrene: Attraction or repulsion?
inferred← citeshttps://doi.org/10.1134/s0036024410100109openalex-snapshot
Intramolecular noncovalent interactions: Bis(toluene)chromium(0) conformers
inferred← citeshttps://doi.org/10.1140/epjp/s13360-023-03920-7openalex-snapshot
Multiplicative versus scalar multiplicative degree based descriptors in QSAR/QSPR studies and their comparative analysis in entropy measures
inferred← citeshttps://doi.org/10.1155/2018/1048157openalex-snapshot
Does the Intramolecular Hydrogen Bond Affect the Spectroscopic Properties of Bicyclic Diazole Heterocycles?
inferred← citeshttps://doi.org/10.1201/9781420065442.ch28openalex-snapshot
Aromaticity and Chemical Reactivity
inferred← citeshttps://doi.org/10.1246/bcsj.20150264openalex-snapshot
Theoretical Study of Extremely Long yet Stable Carbon–Carbon Bonds: Effect of Attractive C···H Interactions and Small Radical Stabilization of Diamondoids
inferred← citeshttps://doi.org/10.1351/pac-con-13-01-03openalex-snapshot
Hyperconjugation in hydrocarbons: Not just a “mild sort of conjugation”
inferred← citeshttps://doi.org/10.3389/fchem.2013.00022openalex-snapshot
Forty years of Clar's aromatic π-sextet rule
inferred← citeshttps://doi.org/10.3389/fchem.2018.00561openalex-snapshot
Aromaticity Determines the Relative Stability of Kinked vs. Straight Topologies in Polycyclic Aromatic Hydrocarbons
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