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17 results on '"Reed, Dana R."'

3. alpha,2-, alpha,3- and alpha,4-dehydrophenol radical anions: formation, reactivity and energetics leading to the heats of formation of alpha,2-, alpha,3- and alpha,4-oxocyclohexadienylidene

Author

Reed, Dana R., Hare, Michael C., Fattahi, Alireza, Chung, Gyusung, Gordon, Mark S., and Kass, Steven R.

Subjects
Radicals (Chemistry) -- Research, Nitrobenzenes -- Research, Nitrobenzenes -- Atomic properties, Nitrobenzenes -- Chemical properties, Anions -- Research, Chemistry
Abstract

The alpha,2-, alpha,3- and alpha,4-dehydrophenoxide anions are regiospecifically generated by collisional activation of o-, m-, and p-nitrobenzoate. The alpha,2 and alpha,4 isomers are synthesized by reacting o-benzyne radical anion with carbon dioxide and electron ionization of p-diazophenol.

Published
2003

5. Formation of a 1-bicyclo[1.1.1] pentyl anion and an experimental determination of the acidity and C-H Bond dissociation energy of 3-tert-butylbicyclo[1.1.1]pentane

Author

Reed, Dana R., Kass, Steven R., Mondanaro, Kathleen R., Dailey, William P., Schleyer, Paul V. R., and Schaefer, Henry F.

Subjects
Carbon compounds -- Research, Carbon compounds -- Structure, Carbon compounds -- Atomic properties, Matter, Kinetic theory of -- Usage, Matter, Kinetic theory of -- Observations, Chemistry
Abstract

The electron affinity of 3-tert-butyl-1-bicyclo [1.1.1] pentyl radical (14.8 plusminus 3.2 Kcal/mol) is measured by bracketing as well as the acidity of 1-tert-butylbicyclo [1.1.1] pentane (408.5 plusmns 0.9) is determined by the DePuy kinetic method. The bridgehead C-H bond dissociation energy (109.7 plusmns 3.3 Kcal/mol) is much greater than a typical tertiary C-H bond (~ 96 Kcal /mol) and more typical of an aromatic or alkene C-H bond.

Published
2002

6. Theoretical study of oxocyclohexadienylidene isomers: electronic structures and molecular properties

Author

Chung, Gyusung, Pak, Michael V., Reed, Dana R., Kass, Steven R., and Gordon, Mark S.

Subjects
Molecular dynamics -- Analysis, Electron configuration -- Analysis, Isomerism -- Structure, Chemicals, plastics and rubber industries
Abstract

Research is done on the molecular properties and electronic structures for three isomers of oxocyclohexadienylidene, which were examined using multiconfiguration SCF (MCSCF) wave functions. It is concluded that the MCSCF(8,8)/6-31+G* electron spin densities for both ortho and para isomers are very close to the experimental values of the phenoxyl radical.

Published
2000

8. The formation and characterization of three-membered ring carbanions in the gas phase: an experimental and theoretical investigation of the conjugate bases of thiirane, thiirane S-oxide, and thiirane S,S-dioxide

Author

Merrill, Grant N., Zoller, Uri, Reed, Dana R., and Kass, Steven R.

Subjects
Ring formation (Chemistry) -- Research, Chemical reactions -- Research, Biological sciences, Chemistry
Abstract

The deprotonation of thiirane, thiirane S-oxide, and thiirane S,S-dioxide produces the cyclic conjugate bases of thiirane and thiirane S,S-dioxide. In the case of thiirane S-oxide, a ring opening isomerization to vinyl sulfenate anion is formed.

Published
1999

14. Formulation of a 1-Bicyclo[1.1.1]pentyl Anion and an Experimental Determination of the Acidity and C-H Bond Dissociation Energy of 3-tert-Butylbicyclo[1.1.1]pentane.

Author

Reed, Dana R., Kass, Steven R., Mondanaro, Kathleen R., and Dailey, William P.

Subjects
*ANIONS, *CARBOXYLIC acids
Abstract

Examines the formation of collision-induced dissociation of bicyclo pentyl anion carboxylate. Determination of the acidity and bond dissociation energy of pentane; Reactivity of the decarboxylated species; Measurement of the bond energy.

Published
2002
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16. Experimental determination of the <TOGGLE>α</TOGGLE> and <TOGGLE>β</TOGGLE> C—H bond dissociation energies in naphthalene

Author

Reed, Dana R. and Kass, Steven R.

Abstract

The acidities of the two different sites in naphthalene (1α and 1β) and the electron affinities of the α- and β-naphthyl radicals were measured using a Fourier transform mass spectrometer. Both carbon–hydrogen bond dissociation energies for naphthalene also were obtained, in this case via the application of a thermodynamic cycle. The final results are $\Delta {\it H}^{\circ}_{\rm acid}({\bf 1}\alpha) = 394.2 \pm 1.2 \hbox{ kcal mol}^{-1}$, $\Delta {\it H}^{\circ}_{\rm acid}({\bf 1}\beta) = 395.5 \pm 1.3 \hbox{ kcal mol}^{-1}$, EA(α) = 31.6 ± 0.5kcal mol−1, EA(β) = 31.6 ± 0.5kcal mol−1, BDE(1α) = 112.2 ± 1.3kcal mol−1 and BDE(1α) = 111.9 ± 1.4kcal mol−1, and they are compared to benzene and phenyl radical as well as ab initio and density functional theory (B3LYP) calculations. Copyright © 2000 John Wiley & Sons, Ltd.

Published
2000
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