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Equilibrium Structures for Butadiene and Ethylene: Compelling Evidence for Π-Electron Delocalization in Butadiene

https://doi.org/10.1021/jp060695b
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Outgoing claims: the papers this work cites, builds on, or argues with.

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Equilibrium structures for the cis and trans isomers of 1,2‐difluoroethylene and the cis,trans isomer of 1,4‐difluorobutadiene
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Interaction of Vibrational Fundamental and Combination States of Ethylene in the 3 μm Region
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Microwave Fourier transform spectrum of s-trans-1,3-butadiene-1,1-d2
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Infrared crystal spectra of C2H4, C2D4, and as-C2H2D2 and the general harmonic force field of ethylene
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Analysis of the ν3, A-type band of C2H3D
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Absorption spectroscopy of ethylene H212C13CH2 in the 4500-cm−1 region
inferredcites →https://doi.org/10.1016/0022-2852(88)90129-4openalex-snapshot
Vibration-rotation analysis of C2H3D from 725 to 1170 cm−1
inferredcites →https://doi.org/10.1016/0022-2852(91)90112-nopenalex-snapshot
Vibrational anharmonicity in ethylenic compounds
inferredcites →https://doi.org/10.1016/0022-2860(72)80039-5openalex-snapshot
Microwave molecular spectra
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Vibrational spectra and structure
inferredcites →https://doi.org/10.1016/0584-8539(93)80169-bopenalex-snapshot
Local mode interpretation of the CH and CD stretching vibrational manifolds of isotopic ethylenes, C2H3D and C2HD3
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Rotational analysis of bands in the high-resolution infrared spectra of the three species of butadiene-1,4-d2; refinement of the assignments of the vibrational fundamentals
inferredcites →https://doi.org/10.1016/j.jms.2005.11.002openalex-snapshot
Analysis of rotational structure in the high-resolution infrared spectrum and assignment of vibrational fundamentals of butadiene-2,3-13C2
inferredcites →https://doi.org/10.1016/j.molstruc.2004.11.090openalex-snapshot
Rotational analysis of several bands in the high-resolution infrared spectrum of butadiene-1-13C1: assignment of vibrational fundamentals
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Approximate r e structures from experimental rotational constants and ab initio force fields
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Structures of Diethynyl Sulfide and Bis(phenylethynyl) Sulfide
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The structure of dimethylamine
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Local mode and normal mode interpretations of the CH and CD stretching vibrational manifolds in C2H4 and C2D4
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Accurate equilibrium structures for small polyatomic molecules, radicals and carbenes
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The ground-state average and equilibrium structures of formaldehyde and ethylene

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inferred← citeshttps://doi.org/10.1021/jp404340mopenalex-snapshot
Ab Initio Quantum Study of Nonadiabatic S1–S2Photodynamics ofs-trans-Butadiene
inferred← citeshttps://doi.org/10.1021/jp4098183openalex-snapshot
Semiexperimental Equilibrium Structures for cis,cis- and trans,trans-1,4-Difluorobutadiene by the Mixed Estimation Method and Definitive Relative Energies of the Isomers
inferred← citeshttps://doi.org/10.1021/jp4122134openalex-snapshot
Microwave Spectrum and Conformational Properties of 4-Isocyano-1-butene (H2C═CHCH2CH2N≡C)
inferred← citeshttps://doi.org/10.1021/jp5083906openalex-snapshot
A Quantitative Metric for Conjugation in Polyene Hydrocarbons Having a Single Classical Structure
inferred← citeshttps://doi.org/10.1021/jp510237hopenalex-snapshot
Electron Delocalization in Polyenes: A Semiexperimental Equilibrium Structure for (3E)-1,3,5-Hexatriene and Theoretical Structures for (3Z,5Z)-, (3E,5E)-, and (3E,5Z)-1,3,5,7-Octatetraene
inferred← citeshttps://doi.org/10.1021/jp511432mopenalex-snapshot
Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules
inferred← citeshttps://doi.org/10.1021/jp511579zopenalex-snapshot
CRASY: Correlated Rotational Alignment Spectroscopy Reveals Atomic Scrambling in Ionic States of Butadiene
inferred← citeshttps://doi.org/10.1021/jp7097334openalex-snapshot
Ab Initio Structures for 90°-Twisted s-trans-1,3-Butadiene and Cyclooctatetraene: The Naked sp2−sp2 Bond
inferred← citeshttps://doi.org/10.1021/jp800628xopenalex-snapshot
Scaled Quantum Chemical Force Fields for 1,1-Difluorocyclopropane and the Influence of Vibrational Anharmonicity
inferred← citeshttps://doi.org/10.1021/jp803523yopenalex-snapshot
Accurate Determination of the Structure of Cyclooctatetraene by Femtosecond Rotational Coherence Spectroscopy and ab Initio Calculations
inferred← citeshttps://doi.org/10.1021/jp803837hopenalex-snapshot
Silabutadienes. Internal Rotations and π-Conjugation. A Density Functional Theory Study
inferred← citeshttps://doi.org/10.1021/jp803881copenalex-snapshot
Vibrational Anharmonicity and Harmonic Force Fields for Dichloromethane from Quantum-Chemical Calculations
inferred← citeshttps://doi.org/10.1021/jp8095709openalex-snapshot
High Level ab Initio Energies and Structures for the Rotamers of 1,3-Butadiene
inferred← citeshttps://doi.org/10.1021/jp8106777openalex-snapshot
Semiexperimental Equilibrium Structure for the C6 Backbone of cis-1,3,5-Hexatriene; Structural Evidence for Greater π-Electron Delocalization with Increasing Chain Length in Polyenes
inferred← citeshttps://doi.org/10.1021/om201185vopenalex-snapshot
Structurally Similar, Thermally Stable Copper(I), Silver(I), and Gold(I) Ethylene Complexes Supported by a Fluorinated Scorpionate
inferred← citeshttps://doi.org/10.1021/om300248ropenalex-snapshot
N–H Activation by Rh(I) via Metal–Ligand Cooperation
inferred← citeshttps://doi.org/10.1021/om300567vopenalex-snapshot
Copper(I) Ethylene Complexes Supported by 1,3,5-Triazapentadienyl Ligands with Electron-Withdrawing Groups
inferred← citeshttps://doi.org/10.1021/om900781jopenalex-snapshot
Unveiling the Nature of Binding Interactions of Acetylene and Ethylene with Triangular Coinage Metal Clusters: A DFT Computational Study
inferred← citeshttps://doi.org/10.1039/9781837670970-00001openalex-snapshot
Structure and Bonding in Organic Molecules
inferred← citeshttps://doi.org/10.1039/b710330aopenalex-snapshot
Improved accuracy with medium cost computational methods for the evaluation of bond length alternation of increasingly long oligoacetylenes
inferred← citeshttps://doi.org/10.1039/b719098kopenalex-snapshot
Adsorption of small organic molecules on anatase and rutile surfaces: a theoretical study
inferred← citeshttps://doi.org/10.1039/c1fd00008jopenalex-snapshot
Structural studies of biomolecules in the gas phase by chirped-pulse Fourier transform microwave spectroscopy
inferred← citeshttps://doi.org/10.1039/c2cp24125kopenalex-snapshot
The role of quantum-mechanical interference and quasi-classical effects in conjugated hydrocarbons
inferred← citeshttps://doi.org/10.1039/c2cs35037hopenalex-snapshot
Quantification of “fuzzy” chemical concepts: a computational perspective
inferred← citeshttps://doi.org/10.1039/c8cp04672gopenalex-snapshot
Rovibrational quantum dynamics of the vinyl radical and its deuterated isotopologues
inferred← citeshttps://doi.org/10.1039/d0cp00129eopenalex-snapshot
De novo structure determination of butadiene by isotope-resolved rotational Raman spectroscopy
inferred← citeshttps://doi.org/10.1039/d2dt02063gopenalex-snapshot
A niobium pentafulvene ethylene complex: synthesis, properties and reaction pathways
inferred← citeshttps://doi.org/10.1039/d2sc02377fopenalex-snapshot
Isolable acetylene complexes of copper and silver
inferred← citeshttps://doi.org/10.1039/d4cc00676copenalex-snapshot
Going for gold – the chemistry of structurally authenticated gold( i )–ethylene complexes
inferred← citeshttps://doi.org/10.1039/d4cp00053fopenalex-snapshot
Deconvolution of the X-ray absorption spectrum of trans -1,3-butadiene with resonant Auger spectroscopy
inferred← citeshttps://doi.org/10.1039/d4cp00994kopenalex-snapshot
Correlated rotational alignment spectroscopy: a new tool for high-resolution spectroscopy and the analysis of heterogeneous samples
inferred← citeshttps://doi.org/10.1039/d5sc07920aopenalex-snapshot
How to evaluate aromaticity under pressure? Benzene as a benchmark system
inferred← citeshttps://doi.org/10.1039/d5ta03235kopenalex-snapshot
Graphene oxide lowers carbon monoxide polymerization pressure through chemical pre-compression
inferred← citeshttps://doi.org/10.1063/1.2464112openalex-snapshot
Probing the limits of accuracy in electronic structure calculations: Is theory capable of results uniformly better than “chemical accuracy”?
inferred← citeshttps://doi.org/10.1063/1.3008061openalex-snapshot
A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures
inferred← citeshttps://doi.org/10.1063/1.3139023openalex-snapshot
On the accurate calculation of polarizabilities and second hyperpolarizabilities of polyacetylene oligomer chains using the CAM-B3LYP density functional
inferred← citeshttps://doi.org/10.1063/1.3158990openalex-snapshot
Coupled-cluster and density functional theory studies of the electronic excitation spectra of trans-1,3-butadiene and trans-2-propeniminium
inferred← citeshttps://doi.org/10.1063/1.3266565openalex-snapshot
How long are the ends of polyene chains?
inferred← citeshttps://doi.org/10.1063/1.3491809openalex-snapshot
Calibration study of the CCSD(T)-F12a/b methods for C2 and small hydrocarbons
inferred← citeshttps://doi.org/10.1063/1.3604821openalex-snapshot
A prototype transition-metal olefin complex C2H4⋯AgCl synthesised by laser ablation and characterised by rotational spectroscopy and ab initio methods
inferred← citeshttps://doi.org/10.1063/1.3659294openalex-snapshot
A distance-dependent parameterization of the extended Hubbard model for conjugated and aromatic hydrocarbons derived from stretched ethene
inferred← citeshttps://doi.org/10.1063/1.3673889openalex-snapshot
Microwave, infrared and Raman spectra, r structural parameters, ab initio calculations and vibrational assignment of 1-fluoro-1-silacyclopentane
inferred← citeshttps://doi.org/10.1063/1.4745075openalex-snapshot
Infrared absorption of trans-1-chloromethylallyl and trans-1-methylallyl radicals produced in photochemical reactions of trans-1,3-butadiene and Cℓ2 in solid para-hydrogen
inferred← citeshttps://doi.org/10.1063/1.4768417openalex-snapshot
Structural, vibrational, and rovibrational analysis of tetrafluoroethylene
inferred← citeshttps://doi.org/10.1063/1.4769791openalex-snapshot
Reaction pathways by quantum Monte Carlo: Insight on the torsion barrier of 1,3-butadiene, and the conrotatory ring opening of cyclobutene
inferred← citeshttps://doi.org/10.1063/1.4870396openalex-snapshot
Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis-, and trans-1,2-difluoroethylenes
inferred← citeshttps://doi.org/10.1063/1.4894482openalex-snapshot
A systematic approach to vertically excited states of ethylene using configuration interaction and coupled cluster techniques
inferred← citeshttps://doi.org/10.1063/1.4975322openalex-snapshot
Improved virtual orbitals in state specific multireference perturbation theory for prototypes of quasidegenerate electronic structure
inferred← citeshttps://doi.org/10.1063/1.4993625openalex-snapshot
Estimating the intrinsic limit of the Feller-Peterson-Dixon composite approach when applied to adiabatic ionization potentials in atoms and small molecules
inferred← citeshttps://doi.org/10.1063/1.5108610openalex-snapshot
Excited state dynamics of the s-trans-1, 3-butadiene cation: An ab initio quantum dynamical analysis
inferred← citeshttps://doi.org/10.1063/5.0220077openalex-snapshot
More than just smoke and mirrors: Gas-phase polaritons for optical control of chemistry
inferred← citeshttps://doi.org/10.1063/5.0244970openalex-snapshot
Hydrogen scrambling and high propensity for multiple neutral emissions from 1,3-butadiene dication
inferred← citeshttps://doi.org/10.1063/5.0303685openalex-snapshot
Modification of Rys quadratures for two- and three-center electron repulsion integrals calculation
inferred← citeshttps://doi.org/10.1080/00268976.2014.938710openalex-snapshot
Revisiting the ‘ cis- effect’ in 1,2-difluoro derivatives of ethylene and diazene using ab initio multireference methods
inferred← citeshttps://doi.org/10.1080/00268976.2026.2659184openalex-snapshot
Effect of orbital delocalisation on attosecond ionisation delays in unsaturated hydrocarbons
inferred← citeshttps://doi.org/10.1080/01442351003643401openalex-snapshot
Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy
inferred← citeshttps://doi.org/10.1088/0953-4075/47/12/124018openalex-snapshot
Modelling the effect of nuclear motion on the attosecond time-resolved photoelectron spectra of ethylene
inferred← citeshttps://doi.org/10.1107/s1600536809018674openalex-snapshot
4-{2-[4-(Dimethylamino)phenyl]ethylidene}benzonitrile
inferred← citeshttps://doi.org/10.1134/s0036024424040101openalex-snapshot
An Effective Algorithm of the Hartree–Fock Approach with the Storing of Two-Electron Integrals in the Resolution of Identity Approximation
inferred← citeshttps://doi.org/10.1134/s0036024424700845openalex-snapshot
Single-Electron Transfer in Reactions of Radical Bonding
inferred← citeshttps://doi.org/10.1134/s0036024426700457openalex-snapshot
Development of Strategies for Parallel Implementation of the Hartree–Fock Theory in Resolution-of-the-Identity Approximation
inferred← citeshttps://doi.org/10.1140/epjp/s13360-024-05344-3openalex-snapshot
The potential application of SiC2 monolayer in sensing acetaldehyde, acetone, and ammonia gases as health screening biomarkers and air pollutants: a DFT study
inferred← citeshttps://doi.org/10.1142/s0219633619500111openalex-snapshot
Computational studies, NMR, Raman and infrared spectral analysis of centrosymmetric (2Z,4Z)-Hexa-2,4-dienedinitrile
inferred← citeshttps://doi.org/10.1155/2022/2916191openalex-snapshot
DFT Studies of p-N,N-(Dimethylamino) Benzoic Acid with Para or Meta–Electron Withdrawing or Donating Moieties for Dye-Sensitized Solar Cells (DSSCs)
inferred← citeshttps://doi.org/10.11606/d.46.2010.tde-20072010-164215openalex-snapshot
Adsorção química de átomos na superfície C(100)2x1 do diamante: um estudo teórico
inferred← citeshttps://doi.org/10.1246/cl.210727openalex-snapshot
Theoretical Investigation on Electron Transport Capabilities of Helically Twisted Molecules Based on Decay Constants of Exchange Interaction
inferred← citeshttps://doi.org/10.15407/spqeo25.04.372openalex-snapshot
The exciton size. Where are the limits?
inferred← citeshttps://doi.org/10.2116/xraystruct.31.57openalex-snapshot
Crystal Structure of 4,4′-Bi(3-(1-methylethoxy)-3-cyclobutene-1,2-dione)
inferred← citeshttps://doi.org/10.31857/s0044453724040096openalex-snapshot
Эффективный алгоритм метода Хартри–Фока с хранением двухэлектронных интегралов в приближении разложения единичного оператора
inferred← citeshttps://doi.org/10.3389/fchem.2023.1210081openalex-snapshot
High-pressure synthesis of dysprosium carbides
inferred← citeshttps://doi.org/10.3762/bjoc.21.126openalex-snapshot
On the aromaticity and photophysics of 1-arylbenzo[ a ]imidazo[5,1,2- cd ]indolizines as bicolor fluorescent molecules for barium tagging in the study of double-beta decay of 136 Xe
inferred← citeshttps://doi.org/10.3847/1538-4357/aaa977openalex-snapshot
Hydrogenated Benzene in Circumstellar Environments: Insights into the Photostability of Super-hydrogenated PAHs
inferred← citeshttps://doi.org/10.70675/b4c36a4cz7455z4b37za676z97ea73ac6386openalex-snapshot
On the surface structures and catalytic properties of Al-based intermetallics
inferred← citeshttps://doi.org/10.70675/eae61798zb601z4b6fz8013z5e4cfb546c8dopenalex-snapshot
Complexes organométalliques d'or(III) et de cuivre(III) et leur réactivité vis-à-vis des substrats π
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