Details
| Stereochemistry | ACHIRAL |
| Molecular Formula | C4H4 |
| Molecular Weight | 52.0746 |
| Optical Activity | NONE |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 0 |
| Charge | 0 |
SHOW SMILES / InChI
SMILES
C1=CC=C1
InChI
InChIKey=HWEQKSVYKBUIIK-UHFFFAOYSA-N
InChI=1S/C4H4/c1-2-4-3-1/h1-4H
| Molecular Formula | C4H4 |
| Molecular Weight | 52.0746 |
| Charge | 0 |
| Count |
|
| Stereochemistry | ACHIRAL |
| Additional Stereochemistry | No |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 0 |
| Optical Activity | NONE |
Approval Year
PubMed
| Title | Date | PubMed |
|---|---|---|
| Organometallic dehydro[14] annulenes containing Vollhardt's cyclobutadiene: are CpCo-complexed cyclobutadienes more aromatic then benzene? | 2001 Jul 27 |
|
| Observation of the predicted negative Faraday A MCD term in a cyclobutadiene dianion. | 2001 Jun 6 |
|
| Butalene and related compounds: aromatic or antiaromatic? | 2001 Oct 24 |
|
| Intramolecular cycloadditions of cyclobutadiene with olefins. | 2002 Dec 11 |
|
| A fresh look at aromatic dianions. | 2002 Feb 13 |
|
| Accurate calculation of aromaticity of benzene and antiaromaticity of cyclobutadiene: new homodesmotic reactions. | 2002 Mar 22 |
|
| Convergent synthesis of isomeric pairs of metallocene-containing polyether macrocycles. | 2002 Sep 20 |
|
| By what mechanisms are metal cyclobutadiene complexes formed from alkynes? | 2004 Nov 5 |
|
| A cyclobutadiene equivalent in the catalytic Pauson-Khand reaction. | 2004 Oct 25 |
|
| Tetrasilacyclobutadiene ((t)Bu(2)MeSi)(4)Si(4): a new ligand for transition-metal complexes. | 2005 Apr 27 |
|
| Properties of a mixed-valence (Fe(II))2(Fe(III))2 square cell for utilization in the quantum cellular automata paradigm for molecular electronics. | 2005 Dec 21 |
|
| Lewis acid-mediated generation of bicyclo[5.3.0]decanes and bicyclo[4.3.0]nonanes. | 2005 Dec 22 |
|
| Acetylene cyclotrimerization by early second-row transition metals in the gas phase. A theoretical study. | 2005 Dec 26 |
|
| Ruthenium-catalyzed synthesis of alkylidenecyclobutenes via head-to-head dimerization of propargylic alcohols and cyclobutadiene-ruthenium intermediates. | 2005 Feb 4 |
|
| An artificial siderophore for the detection of iron(III). | 2005 Jul 21 |
|
| Experimental determination of the heat of hydrogenation of phenylcyclobutadiene. | 2005 Sep 21 |
|
| Multireference Brillouin-Wigner coupled clusters method with noniterative perturbative connected triples. | 2006 Apr 14 |
|
| Exploration of the potential energy surface of C4H4 for rearrangement and decomposition reactions of vinylacetylene: a computational study. Part I. | 2006 Dec 7 |
|
| The heat of formation of cyclobutadiene. | 2006 Jul 24 |
|
| Calculation of electron affinities of polycyclic aromatic hydrocarbons and solvation energies of their radical anion. | 2006 Nov 30 |
|
| Aromaticity: molecular-orbital picture of an intuitive concept. | 2007 |
|
| Intramolecular reactions in pseudo-geminally substituted [2.2]paracyclophanes. | 2007 |
|
| On the sigma,pi-energy separation of the aromatic stabilization energy of cyclobutadiene. | 2007 May 28 |
|
| Combining two-body density correlation functionals with multiconfigurational wave functions using natural orbitals and occupation numbers. | 2007 Sep 14 |
|
| Non-resonance-assisted hydrogen bonding in hydroxymethylene and aminomethylene cyclobutanones and cyclobutenones and their nitrogen counterparts. | 2007 Sep 17 |
|
| Multiconfiguration optimized effective potential method for a density-functional treatment of static correlation. | 2008 Apr 14 |
|
| Cyclic polyenes of heavy group 14 elements: new generation ligands for transition-metal complexes. | 2008 Aug |
|
| Ground- and excited-state aromaticity and antiaromaticity in benzene and cyclobutadiene. | 2008 Aug 7 |
|
| Aromaticity and antiaromaticity in the low-lying electronic states of cyclooctatetraene. | 2008 Dec 11 |
|
| Direct evaluation of cyclic contributions to the pi energy of conjugated hydrocarbons from strongly localized zero-order pictures. | 2008 Dec 18 |
|
| Aromaticity and antiaromaticity in 4-, 6-, 8-, and 10-membered conjugated hydrocarbon rings. | 2008 Dec 18 |
|
| Performance of block correlated coupled cluster method with the CASSCF reference function for the prediction of activation barriers, spectroscopic constants in diatomic molecules, and singlet-triplet gaps in diradicals. | 2008 Dec 4 |
|
| A cheap metal for a "noble" task: preparative and mechanistic aspects of cycloisomerization and cycloaddition reactions catalyzed by low-valent iron complexes. | 2008 Feb 13 |
|
| Infrared photodissociation spectroscopy of protonated acetylene and its clusters. | 2008 Mar 6 |
|
| Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations. | 2008 Nov 14 |
|
| Application of double ionization state-specific equation of motion coupled cluster method to organic diradicals. | 2008 Nov 20 |
|
| A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions. | 2008 Nov 21 |
|
| Nonperturbative ab initio calculations in strong magnetic fields using London orbitals. | 2008 Oct 21 |
|
| Unique interactions between diborane and pi orbitals: blue- or red-shifted hydrogen bonding? | 2008 Sep 4 |
|
| Configuration-driven unitary group approach for generalized Van Vleck variant multireference perturbation theory. | 2009 Apr 23 |
|
| The quinones of benzocyclobutadiene: a computational study. | 2009 Aug 27 |
|
| Computational investigation of hydrogen adsorption by alkali-metal-doped organic molecules: role of aromaticity. | 2009 Feb 2 |
|
| Bis[1,3(η)-all-yl][μ-2(η)-1,3-bis-(di-phenyl-phosphino)-2,4-diphenyl-cyclo-buta-1,3-diene-1:3κP:P']dichlorido-1κCl,3κCl-[2(η)-isopropyl-cyclo-penta-dien-yl]-2-cobalt(I)-1,3-dipalladium(II) dichloro-methane solvate. | 2009 May 20 |
|
| Structural characterization of (C(2)H(2))(1-6) (+) cluster ions by vibrational predissociation spectroscopy. | 2009 Sep 21 |
|
| Accounting for the exact degeneracy and quasidegeneracy in the automerization of cyclobutadiene via multireference coupled-cluster methods. | 2009 Sep 21 |
|
| Difluorobenzocyclooctyne: synthesis, reactivity, and stabilization by beta-cyclodextrin. | 2010 Aug 25 |
|
| Local control of multidimensional dynamics. | 2010 Dec 28 |
|
| Effects of cyano substituents on cyclobutadiene and its isomers. | 2010 Jun 10 |
|
| Synthesis and reactions of ethynylferrocene-derived fluoro- and chlorocyclotriphosphazenes. | 2010 Jun 21 |
|
| Second-order state-specific multireference Møller-Plesset perturbation theory (SS-MRMPPT) applied to geometry optimization. | 2010 Mar 18 |
| Substance Class |
Chemical
Created
by
admin
on
Edited
Sat Dec 16 00:10:54 UTC 2023
by
admin
on
Sat Dec 16 00:10:54 UTC 2023
|
| Record UNII |
I5G5583N4F
|
| Record Status |
Validated (UNII)
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| Record Version |
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1120-53-2
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I5G5583N4F
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33657
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m3977
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PRIMARY | Merck Index | ||
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DTXSID00149807
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Cyclobutadiene
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33662
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136879
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