Quinuclidine dimer cation radical

Dinnocenzo, Joseph P.; Banach, T. E.

doi:10.1021/ja00211a050

Cited by 39 publications

(23 citation statements)

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“…As indicated for hydrazyl radical, the previous assignment of the nitrogen hfccs for radical 43 is wrong, on the basis of our calculations. 47 For alkyldiamine cations, the three theoretical values are very similar and are not in good agreement with previous experimental data except for the smallest radical of this series (54). For the alkylazoalkane radical ions, the agreement between experimental and theoretical results is excellent when the 6-31G* basis sets is employed, with the exception of 58 and 59 radical cations.…”

Section: Resultsmentioning

confidence: 55%

“…Radicals 2-33 correspond to N-centered radicals: alkylaminyl radicals (2-8); radical cations of acyclic alkylamines (9)(10)(11)(12)(13)(14)(15)(16)(17)(18); radical cations of cyclic alkylamines (19)(20)(21)(22)(23)(24)(25)(26); iminyl radicals (27)(28)(29)(30)(31); azaphenyl radicals (32 and 33). Radicals 34-63 correspond to NN-centered radicals: alkylhydrazyl radicals (34)(35)(36)(37)(38)(39); radical cations of alkylhydrazines (40)(41)(42)(43)(44)(45)(46)(47)(48)(49)(50)(51)(52)(53); radical cations of alkyldiamines (54)(55)(56)(57); radical ions of alkylazoalkanes (58-63). Radicals 64-106 correspond to NOand NO 2 -centered radicals: alkylnitroxyl radicals (64-79); radical anions of nitroalkanes (80)…”

Section: Computational Detailsmentioning

confidence: 99%

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Density Functional Theory Study of ¹⁴N Isotropic Hyperfine Coupling Constants of Organic Radicals

et al. 2006

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Nitrogen hyperfine coupling constants (hfccs) of organic radicals have been calculated by density functional theory (DFT) methodology. The capability of the B3LYP functional, combined with 6-31G*, TZVP and EPR-III basis sets, to reproduce experimental nitrogen coupling constant data has been analyzed for 109 neutral, cationic and anionic radicals, all of them containing at least one nitrogen atom. The results indicate that the selection of the basis set plays an important role in the accuracy of DFT calculations of hfccs, mainly in relation with the composition of the primitive functions and the quantum number of those functions. The main conclusion obtained is the high reliability of the scheme B3LYP/6-31G* for the prediction of nitrogen hfccs with very low computational cost.

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Section: Resultsmentioning

confidence: 55%

Section: Computational Detailsmentioning

confidence: 99%

Density Functional Theory Study of ¹⁴N Isotropic Hyperfine Coupling Constants of Organic Radicals

et al. 2006

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“…Current techniques use, for example, the following combinations of catalyst and deuterium source: Pd/C-D 2 , [87][88][89][90][91][92][93][94] Pd/C-H 2 (D 2 )/ D 2 O(DCl), [98][99][100][101][102][103][104][105][106][107][108][109][110][112][113] Pd/C-DCO 2 K, [111] PtO 2 -D 2 -D 2 O, [114][115][116][117][118][119][120][121][122][123][124][125][126][127] Rh/SiO 2 -D 2 , [128][129] and Raney-Ni-D 2 O. [131][132][133][134][135][136][137][138][139] After a short discussion ...…”

Section: H/d Exchange By Heterogeneous Metal Catalysismentioning

confidence: 99%

The Renaissance of H/D Exchange

Atzrodt¹,

Derdau²,

Fey³

et al. 2007

Angew Chem Int Ed

620

324

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The increasing demand for stable isotopically labeled compounds has led to an increased interest in H/D-exchange reactions at carbon centers. Today deuterium-labeled compounds are used as internal standards in mass spectrometry or to help elucidate mechanistic theories. Access to these deuterated compounds takes place significantly more efficiently and more cost effectively by exchange of hydrogen by deuterium in the target molecule than by classical synthesis. This Review will concentrate on the preparative application of the H/D-exchange reaction in the preparation of deuterium-labeled compounds. Advances over the last ten years are brought together and critically evaluated.

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“…99.7 % D), während in der b-und g-Position lediglich 1 % Deuterium eingebaut wurde (Schema 43). [137] Die von Cioffi et al publizierte Ultraschallaktivierung von Raney-Nickel [138] ermöglichte eine Mikrowellen-unterstützte Deuterierung von nichtreduzierenden Kohlenhydraten unter Konfigurationserhaltung (Schema 43). [139] Die Modellverbindung 1-O-Methyl-b-d-galactopyranosid (127) wurde dabei in einem modifizierten Haushaltsmikrowellengerät sequenziell in 15-Sekunden-Intervallen bis zu 36-mal erhitzt, wobei der Deuteriumeinbau ohne Epimerisierung oder Zersetzung erfolgte.…”

Section: Rhodium-katalysierter H/d-austauschunclassified

Die Renaissance des H/D‐Austausches

et al. 2007

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Die steigende Nachfrage nach stabil isotopenmarkierten Verbindungen führt zu einem verstärkten Interesse an H/D‐Austauschreaktionen an Kohlenstoffatomen. Heutzutage werden Deuterium‐markierte Verbindungen als interne Standards in der Massenspektrometrie eingesetzt oder helfen dabei, mechanistische Theorien zu untermauern. Der Zugang zu diesen deuterierten Verbindungen erfolgt über einen Austausch von Wasserstoff gegen Deuterium im Zielmolekül deutlich effizienter und preiswerter als über die klassische Synthese. Schwerpunkt dieses Aufsatzes sind präparative Anwendungen der H/D‐Austauschreaktion zur Herstellung Deuterium‐markierter Substanzen. Die Fortschritte der letzten zehn Jahre werden zusammengefasst und kritisch bewertet.

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Quinuclidine dimer cation radical

Cited by 39 publications

References 1 publication

Density Functional Theory Study of ¹⁴N Isotropic Hyperfine Coupling Constants of Organic Radicals

Density Functional Theory Study of ¹⁴N Isotropic Hyperfine Coupling Constants of Organic Radicals

The Renaissance of H/D Exchange

Die Renaissance des H/D‐Austausches

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Quinuclidine dimer cation radical

Cited by 39 publications

References 1 publication

Density Functional Theory Study of 14N Isotropic Hyperfine Coupling Constants of Organic Radicals

Density Functional Theory Study of 14N Isotropic Hyperfine Coupling Constants of Organic Radicals

The Renaissance of H/D Exchange

Die Renaissance des H/D‐Austausches

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Density Functional Theory Study of ¹⁴N Isotropic Hyperfine Coupling Constants of Organic Radicals

Density Functional Theory Study of ¹⁴N Isotropic Hyperfine Coupling Constants of Organic Radicals