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Chemical species with two electrons occupying degenerate molecular orbitals
chemistry, a diradical is a molecular species with two electrons occupying molecular orbitals (MOs) which are degenerate. The term "diradical" is mainly
Diradical
Chemical radical
significantly stabilize diradical species, leading to their isolation and structural characterization. However, these modifications decrease diradical character, leading
Diradicaloid
Atom, molecule, or ion that has an unpaired valence electron; typically highly reactive
is less stable than the diradical due to Hund's rule of maximum multiplicity. The relative stability of the oxygen diradical is primarily due to the spin-forbidden
Radical_(chemistry)
Chemical reaction
mechanistically, the vinylcyclopropane rearrangement can be thought of as either a diradical-mediated two-step and/or orbital-symmetry-controlled pericyclic process
Vinylcyclopropane rearrangement
Vinylcyclopropane_rearrangement
Chemical reaction featuring a sigmatropic rearrangement
transition state energetically and structurally equivalent to a diradical, although the diradical is not usually a true intermediate (potential energy minimum)
Cope_rearrangement
Chemical reaction
ground state alkene, eventually giving the triplet diradical. Spin inversion to the singlet diradical allows closure to the cyclobutane. As an alternative
Enone–alkene_cycloadditions
Class of chemical compounds
although neither is stable in solid or liquid form. The meta form is a diradical. Certain substituted derivatives of xylylenes are however highly stable
Xylylene
Triplet state of the dioxygen molecule
triplet oxygen an unusual example of a stable and commonly encountered diradical: it is more stable as a triplet than a singlet. According to molecular
Triplet_oxygen
Chemical compound
synthesis of boraphosphenes (RB=PR'). Compounds can exhibit localized singlet diradical character (diradicaloid) between the boron atoms in the solution and solid
Diphosphadiboretanes
Any chemical compound containing an O2 ion (charge –1)
dioxygen O2, which occurs widely in nature. Molecular oxygen (dioxygen) is a diradical containing two unpaired electrons, and superoxide results from the addition
Superoxide
Chemical compound
states: It has a triplet ground state (3A2′/3B2), and is therefore a diradical in the stricter sense of the term. Calculations predict a planar molecule
Trimethylenemethane
Photochemical reaction
(i.e. free rotation). In acyclic dienes, this free rotation leads to diradical reconnection, short-circuiting the di-π-methane process. Singlet excited
Di-π-methane_rearrangement
Molecule containing an equal number of positive and negative functional groups
compounds (conjugated zwitterions) are typically very reactive, share diradical character, activate strong bonds and small molecules, and serve as transient
Zwitterion
Any organic compound containing one double and two triple bonds
4-benzenoid diradical that acts as a nucleophile and attacks electrophiles in order to achieve a more stable form. In biological systems, once the diradical is
Enediyne
Light-induced oxidation reaction
trapping diradical species. Mirbach et al. reported on one such reaction in which an azo compound is lysed via photolysis to form the diradical hydrocarbon
Photooxygenation
Compounds complexed to a transition metal
ligand to a metal center, allowing for temperature regulation of this diradical formation. Natural enediyne compounds are found in various bacterial species
Metalloenediynes
Chemical compound
This symmetry-forbidden transition is believed to take place through a diradical intermediate. Benzvalene can be polymerized in a ring opening metathesis
Benzvalene
Triatomic oxygen molecule
this can also name the non-radical singlet ground state, whereas the diradical state is named trioxidanediyl. Trioxidanediyl (or ozonide) is used, non-systematically
Ozone
Term for nitric oxide and nitrogen dioxide
of fixed species of nitrogen such as NH (nitrogen monohydride), NCN (diradical cyanonitrene), HCN (hydrogen cyanide), •H2CN (dihydrogen cyanide) and
NOx
Intramolecular organic reaction in which a sigma bond is changed
Theoretical calculations found the [1,5] shift to be a diradical process, but without involving any diradical minima on the potential energy surface. Formally
Sigmatropic_reaction
Chemical compound
isomerization, although further irradiation can excite the molecule to a triplet diradical state. In triplet trans-HPPH, the P-P bond length is predicted to be 2
Diphosphene
Chemical element with atomic number 8 (O)
commonly encountered allotrope of elemental oxygen is triplet dioxygen, a diradical. The unpaired electrons participate in three-electron bonding, shown here
Allotropes_of_oxygen
Quantum state of a system
axes of physical space.[citation needed] Singlet state Doublet state Diradical Angular momentum Pauli matrices Spin multiplicity Spin quantum number
Triplet_state
Chemical compound
(1D2) and singlet diradical (1S0). The non-radical state of atomic carbon is systematically named λ2-methylidene, and the diradical states that include
Atomic_carbon
Antifungal medication used for dermatophytoses
undergoes a single phenolic oxidation in both rings forming the two oxygen diradical species. The right oxygen radical shifts alpha to the carbonyl via resonance
Griseofulvin
System of connected p-orbitals with delocalized electrons in a molecule
of delocalization, would either force the molecule to take on triplet diradical character, or cause it to undergo Jahn-Teller distortion to relieve the
Conjugated_system
Chemical reaction
10-membered ring and are found to be cytotoxic. These compounds generate the diradical intermediate described above which can cause single and double stranded
Bergman_cyclization
Chemical compound
S1 state into the triplet state with nearly 100% yield. The resulting diradical will abstract a hydrogen atom from a suitable hydrogen donor to form a
Benzophenone
Cyclic carboxylic ester
Robert R. Squires (1997), Generation of α-acetolactone and the acetoxyl diradical •CH2COO• in the gas phase. International Journal of Mass Spectrometry
Lactone
Visual tool in quantum chemistry
Because the electrons have equal energy (they are degenerate) diboron is a diradical and since the spins are parallel the molecule is paramagnetic. In certain
Molecular_orbital_diagram
Chemical compound
the reported spectrum was later found to match that of the oxyallyl diradical, (H2C•)2CO, formed by rearrangement or disproportionation under the high-energy
Ethylene_dione
Chemical compound
reaction analogous to the Bergman cyclization to generate a diradical species. This diradical, 1,4-didehydrobenzene, then abstracts hydrogen atoms from
Calicheamicin
Organic compound (C8H8) with a cube carbon structure
stable, and para-cubene (1,4-dehydrocubane) probably only exists as a diradical rather than an actual diagonal bond. They rapidly undergo nucleophilic
Cubane
Nitrogen-based molecule
nitrene ultimately converts to the ring-opened nitrile 5 through the diradical intermediate 7. In a high-temperature reaction, FVT at 500–600 °C also
Nitrene
Chemical compound
will react through an intermolecular pathway, which is shown to exhibit diradical character. The intermediate for this pathway is the ethylene radical.
Diatomic_carbon
Chemical compound
False-color AFM image of anthracene diradical, where hydrogen atoms are removed at carbons 9 and 10
Anthracene
Organic compound made by removing substituents from an aromatic ring
2150 cm−1. Nevertheless, benzyne is more like a strained alkyne than a diradical, as seen from the large singlet–triplet gap and alkyne-like reactivity
Aryne
Class of chemical compounds
cycloaddition reaction because of the presence of the exceedingly reactive diradical character, which can be seen in valence orbital models. In the case of
Digermyne
Chemical reaction between a fuel and oxygen
configuration of the dioxygen molecule is a stable, relatively unreactive diradical in a triplet spin state. Bonding can be described with three bonding electron
Combustion
Chemical compound
and isomer interconversions in the [2.2]paracyclophane system through a diradical intermediate". Journal of the American Chemical Society. 91 (13): 3517–3526
Parylene
Chemical reaction
esters. The deprotection is believed to proceed through a triplet diradical (3) and a dione spiro intermediate (4), although the latter has thus far
Favorskii_rearrangement
Chemical reaction
reactions exhibit stereospecific, syn addition of the two components, a diradical intermediate has been postulated (and supported with computational evidence)
Diels–Alder_reaction
Any organic compound containing a C=C=C group
unstable aryne-like intermediates. The latter are sometimes stabilized by diradical or ylidic resonance structures. Although allenes often require specialized
Allene
from acenaphthylene and anthranilic acid / amyl nitrite: The oxyallyl diradical (OXA) is a trimethylenemethane molecule with one methylene group replaced
Non-Kekulé_molecule
Chemical compound
conditions for a Bergman cyclization, leading to formation of a benzenoid diradical, followed by DNA strand cleavage. Another important member of the chromoprotein
Neocarzinostatin
Chemical reaction
Bergman cyclization converts an enediyne to a dehydrobenzene intermediate diradical, which abstracts hydrogen to aromatize. The enediyne moiety can be included
Aromatization
Organic molecule containing a neutral carbon with two unbound valence electrons
classes of carbenes are singlet and triplet carbenes. Triplet carbenes are diradicals with two unpaired electrons, typically form from reactions that break
Carbene
Pericyclic chemical reaction
proposed by Rolf Huisgen; and second, the stepwise mechanism involving a diradical intermediate, proposed by Firestone. After much debate, the former proposal
1,3-Dipolar_cycloaddition
Chemical compound
Apeloig, Yitzhak (2017-07-03). "Spectroscopic Observation of the Triplet Diradical State of a Cyclobutadiene". Angewandte Chemie International Edition. 56
Cyclobutadiene
Named reaction for synthesis of organic halides
hypohalite intermediate 2. Formation of the diradical pair 3 allows for radical decarboxylation to form the diradical pair 4, which recombines to form the organic
Hunsdiecker_reaction
Class of substances
530 °C, it comprises 99% of the vapor.[citation needed] It is a triplet diradical (like dioxygen and sulfur monoxide), with an S−S bond length of 188.7 pm
Allotropes_of_sulfur
Class of chemical compound
resonance structures exist for the dication. Structure 2a is a (singlet) diradical and 2b is the closed shell quinoid. The experimental bond lengths for
Bipolaron_(chemistry)
Class of chemical compounds
electronic effects of the thioaryl substituents the compound is not a diradical but a closed-shell compound with the lowest HOMO–LUMO gap reported for
Acene
Damage to DNA as a result of exposure to ionizing radiation or radiomimetic compounds
cyclization reaction to produce a 1,4-didehydrobenzene diradical. The 1,4-didehydrobenzene diradical is highly reactive, and will abstract hydrogens from
Free_radical_damage_to_DNA
Dipolar compound
asynchronously. However, depending on the nature of the dipole and dipolarophile, diradical or zwitterionic intermediates are possible. The endo product is generally
Azomethine_ylide
Chemical compound
Fernández-Rossier, Joaquı́n (11 September 2019). "Exchange Rules for Diradical π-Conjugated Hydrocarbons". Nano Letters. 19 (9): 5991–5997. arXiv:1906
Triangulene
for the standard Lewis structure of ozone in the ground state. For the diradical state, Ψ 1 {\displaystyle \Psi _{1}} , the weight is: W ( | ϕ 2 ϕ 2 ¯
Chirgwin–Coulson_weights
Chemical compound
misalignment 30.1°. The isomer decomposes facily through a dimolecular, diradical pathway, even at temperatures too low for double-bond rotation. Cycloheptene
Cycloheptene
Chemical compound
Presumably, the longer – and weaker – bond is broken first, forming a diradical intermediate. Spiroheptane Donohue, Jerry; Humphrey, George L.; Schomaker
Spiropentane
Carbon crystalline nanomaterial
polymerization of cubane. Pre-arranged cubane monomers in the bulk crystal undergo diradical polymerization guided by applied uniaxial stress, similar to benzene,
Carbon_nanothread
Chemical compound
electrons, each located on sulfur, are coupled across the ring as a singlet diradical. Loosely, the HOMO and LUMO of S2N2 are each nonbonding orbitals corresponding
Disulfur_dinitride
Chemical compound whose existence is predicted, but not confirmed
the reported spectrum was later found to match that of the oxyallyl diradical, (H2C•)2CO, formed by rearrangement or disproportionation under the high-energy
Hypothetical chemical compound
Hypothetical_chemical_compound
Ligand with unclear oxidation state
complexes. The charge-neutral complex (z =0), showing a partial singlet diradical character, is therefore better described as a Ni2+ derivative of the radical
Non-innocent_ligand
Chemical reaction
mechanism (as expected in the Cope rearrangement), to one with partial diradical/dipolar character, due to delocalization of the positive charge onto the
Aza-Cope_rearrangement
Chemical compound
10-dibromoanthracene reactant was placed. Further voltage pulses cause the diradical to convert to a diyne (or back again) via a Bergman cyclization reaction
9,10-Dibromoanthracene
Redox-active bipyridinium derivative
expected for a double bond (136 pm). Further research shows that the diradical exists as a mixture of triplets and singlets, although an ESR signal is
Viologen
heterogeneous catalysis. He developed the electronic theory of diradicals, as well as the concepts of diradical and zwitterionic states. In 1968, he described the
Lionel_Salem
Theory of molecular orbitals by Erich Hückel
destabilized. Hence the square molecule would be a very reactive triplet diradical (the ground state is actually rectangular without degenerate orbitals)
Hückel_method
Chemical compound
Robert R. Squires (1997), Generation of α-acetolactone and the acetoxyl diradical •CH2COO• in the gas phase. International Journal of Mass Spectrometry
Acetolactone
Chemical compound
the vicinity of Pele volcano. The ground state of S2 is a triplet: a diradical, with two unpaired electrons like O2 and SO. It has the S–S bond length
Disulfur
Organic chemical transformation
rearrangement centers on whether it is a concerted (sigmatropic) or stepwise (diradical) process. Mechanistic experiments have shown that trans-divinylcyclopropanes
Divinylcyclopropane-cycloheptadiene rearrangement
Divinylcyclopropane-cycloheptadiene_rearrangement
Podda E, Slawin AM, Woollins JD, Pintus A, Arca M (December 2020). "Diradical Character of Neutral Heteroleptic Bis(1,2-dithiolene) Metal Complexes:
Metal_dithiolene_complex
American chemist and professor
MT Ong, R Choe, CR Evenhuis, TJ Martinez, and SL Craig, "Trapping a diradical transition state by mechanochemical polymer extension", Science, 329,
Stephen_L._Craig
Unimolecular reactions
mechanism, which is shown above, a norcaradiene-vinylidene mechanism, a diradical mechanism, a methylene walk mechanism, and a spiran mechanism. It was
Thermal rearrangement of aromatic hydrocarbons
Thermal_rearrangement_of_aromatic_hydrocarbons
Chemical compounds made of only carbon and oxygen
Carbon atoms with unsatisfied bonds are found in some oxides, such as the diradical C2O or :C=C=O; but these compounds are generally too reactive to be isolated
Oxocarbon
Chemical compound
context, these can also name the non-radical singlet state, whereas the diradical state is named propadienediylylidene, or propanediyldiylidene, and the
Tricarbon
doi:10.1351/goldbook.D01753 Braida et al.: A clear correlation between the diradical character of 1,3-dipoles and their reactivity toward ethylene or acetylene
Dipolar_compound
Set of rules pertaining to pericyclic reactions
under irradiation are actually thought to be stepwise processes involving diradical intermediates. Nevertheless, it is frequently observed that the pericyclic
Woodward–Hoffmann_rules
Chemical reactions
{[(CAAC)DurB]2(μ2-N2)}. Hydrolysis of the dipotassium compound gives the diradical {[(CAAC)DurB]2(μ2-N2H2)}. Further protonation and reduction of {[(CAAC)DurB]2(μ2-N2H2)}
Main-group element-mediated activation of dinitrogen
Main-group_element-mediated_activation_of_dinitrogen
Property of conjugated systems with 4n delocalized electrons
Bibcode:2001PCCP....3.2433J. doi:10.1039/B101179K. Wörner HJ; Merkt F (July 2007). "Diradicals, antiaromaticity, and the pseudo-Jahn-Teller effect: electronic and rovibronic
Antiaromaticity
Scientific theory
cycloadditions according to the diradical mechanism. Partial formal charges in the Linnett structures of the diradical intermediate". The Journal of Organic
Linnett_double-quartet_theory
Chemical process which generates cyclopropane rings
somewhat controversial, although it is broadly thought to proceed via a diradical species. In terms of green chemistry this method is superior to other
Cyclopropanation
Class of aluminium compounds
synthesis of a stable dialumene sample, computational models predict strong diradical character in the bonding of dialumene. This is supported by the 2.39 Å
Dialumene
Molecule containing main group elements with more than eight valence electrons
sp3d hybridization on xenon accounts for 11% of the wavefunction, with a diradical contribution making up the remaining 8%. The 11% sp3d contribution results
Hypervalent_molecule
Chemical compound
these can also name the non-radical singlet ground state, whereas the diradical state is named ethene-1,1-diyl, or ethane-1,1-diylylidene, and the long-lived
Methylidenecarbene
Simultaneous absorption of two photons by a molecule
derivatives, conjugated polymers and even dendrimers. In one study a diradical resonance contribution for the compound depicted below was also linked
Two-photon_absorption
Inorganic compounds with peroxide (O2) ions/groups
be compared with superoxide O−2, which is a radical, and dioxygen, a diradical. Most alkali metal peroxides can be synthesized directly by oxygenation
Inorganic_peroxide
Gas desulfurizing process
kJ mol−1) The sulfur forms in the thermal phase as highly reactive S2 diradicals which combine exclusively to the S8 allotrope: 4 S2 → S8 Usually, 60 to
Claus_process
Chemical compound
reaction without external activation to produce the toxic 1,4-benzenoid diradical species. C-1027 can induce oxygen-independent interstrand DNA crosslinks
C-1027
Type of carbene demonstrating particular stability
benzene with expulsion of nitrogen gas. Exposure to oxygen (a triplet diradical) converts this carbene to the corresponding benzophenone. A diphenylmethane
Persistent_carbene
result, the liquid sulfur is constituted by linear polysulfide chains with diradical ends, which can be easily bridged together with small dienes, such as
Inverse_vulcanization
Molecular photophysics selection rule
chromophore diversity hinders practical applications. Computational modeling of diradical character guides new chromophore discovery. Carbenes are promising building
Singlet_fission
Method for approximating many-body systems
Franck–Condon region), and especially when breaking single bonds or describing diradical species (these latter examples are often what is referred to as multi-reference
Coupled_cluster
Organic chemistry functional group
methylene, which can also refer to the methylene bridge group −CH2− or the diradical carbene :CH2. In organometallic chemistry, divalent ligands are referred
Alkylidene_group
Chemical reaction
cycloaddition can occur via either a concerted pathway or a stepwise reaction, diradical pathway. These two pathways can differ in activation energy depending
Hexadehydro Diels–Alder reaction
Hexadehydro_Diels–Alder_reaction
Class of chemical compounds
experimental evidence of an open-shell singlet ground state with small diradical character despite a small singlet-triplet energy gap. This is reported
Indenofluorene
Substances which prevent monomers from self-polymerizing
can be used as it exists naturally in its triplet state (i.e. it is a diradical). This is referred to as air-inhibition or oxygen-inhibition, it is a
Polymerisation_inhibitor
Index of chemical compounds with the same name
Yanchao; Bao, Songsong; Zheng, Limin; Ma, Jing; Wang, Chengliang (2022). "Diradicals or Zwitterions: The Chemical States of m-Benzoquinone and Structural Variation
Benzoquinone
American computational chemist
Prentice-Hall, 1975. ISBN 9780135959831. (Ed.) Diradicals. Wiley, 1982. ISBN 9780471086611. "Diradicals". doi:10.1002/0470845015.cda017. In: Encyclopedia
Weston_T._Borden
Alkaloid chemical compound
First, reticuline 1 is oxidized, resulting in a mesomery-stabilized diradical with the boundary structures 2a and 2b. Cyclization results in a fourth
Aporphine_alkaloids
DIRADICAL
DIRADICAL
DIRADICAL
DIRADICAL
Boy/Male
Biblical
Right hand; numbering; preparing.
Female
English
Variant spelling of English Dymphna, DYMPNA means "little fawn."
Boy/Male
Hindu
Boy/Male
Gujarati, Indian, Marathi, Punjabi, Sikh
God Rama
Boy/Male
British, English, Greek
People's Victory
Female
English
English variant spelling of Arabic Aisha, IESHA means "alive."Â
Boy/Male
Indian, Punjabi, Sikh
Light of Saints
Boy/Male
Indian
Blessed by (God), Fortunate
Girl/Female
Indian, Punjabi, Sikh
God's Daughter; God's Light
Boy/Male
American, British, English
Dweller at the King's Meadow
DIRADICAL
DIRADICAL
DIRADICAL
DIRADICAL
DIRADICAL