Browsing by Subject "carbene"
Now showing items 1-6 of 6
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Article
Electron affinities of a homologous series of tertiary alkyl radicals and their C-H bond dissociation energies (BDEs)
(2009)Heats of formation have been derived from G3(MP2)//B3LYP and G3MP2B3(+) atomization energies for tert-butyl radical (6R), cubyl radical, bicyclooctyl radical (1R), and tricyclo[3.3.n.03,7]alk-3(7)-yl (n=0-3, 2R-5R) radicals, ...
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Article
The elusive benzocyclobutenylidene: A combined computational and experimental attempt
(2001)Ab initio and density functional theory calculations predict that benzocyclobutenylidene (1) has a singlet ground state in contrast to the parent phenylcarbene and many other simply substituted arylcarbenes. Calculations ...
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Article
Halogen derivatives of m-phenylene(carbeno)nitrene: A switch in ground-state multiplicity
(2002)m-Phenylene-coupled carbenonitrenes [(3-nitrenophenyl)methylene (2-H), (3-nitrenophenyl)fluoromethylene (2-F), (3-nitrenophenyl)chloromethylene (2-Cl), (3-nitrenophenyl)bromomethylene (2-Br)] have been investigated ...
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Article
p-phenylenecarbenonitrene and its halogen derivatives: How does resonance interaction between a nitrene and a carbene center affect the overall electronic configuration?
(2001)A series of para-conjugatively coupled phenylenecarbenonitrenes {(4-nitrenophenyl)methylene (3a), (4-nitrenophenyl)fluoromethylene (3b), (4-nitrenophenyl)chloromethylene (3c), and (4-nitrenophenyl)bromomethylene (3d)} were ...
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Singlet hydrocarbon carbenes with high barriers toward isomerization: A computational investigation
(2003)A prerequisite for a stable singlet hydrocarbon carbene is the existence of high barriers toward isomerization. Four derivatives of cyclopentylidene (1-4) with rigid and varying carbon cages are examined computationally ...
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Article
Synthesis of 2-(4H-1,2,6-thiadiazin-4-ylidene)malononitriles
(2014)The base-free TiCl4-mediated condensation of 3,5-disubstituted-4H-1,2,6-thiadiazin-4-ones 8 with malononitrile affords 20 difficult to access (3,5-disubstituted-4H-1,2,6-thiadiazin-4-ylidene)malononitriles 7. The reaction ...