Empirical and ab initio estimates of the stabilities of fluorine-containing cations

Stams, D. A.; Thomas, T. D.; MacLaren, Duncan C.; Ji, De; Morton, Thomas Hellman

doi:10.1021/ja00160a021

Cited by 72 publications

(16 citation statements)

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“…A low barrier is calculated for moving the HI; over to the other end, n ;rt n' (Scheme 4(a)), only 11 kJ mol-'. 28 The flip that would carry the H F onto the other face of the allyl cation has a much higher barrier. Ion n is a n-complex at internal energies where the H F can move along one face (n e n'), but not over onto the other.…”

Section: A-complexesmentioning

confidence: 99%

The reorientation criterion and positive ion‐neutral complexes

Morton

1992

Org. Mass Spectrom.

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143

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Section: A-complexesmentioning

confidence: 99%

The reorientation criterion and positive ion‐neutral complexes

Morton

1992

Org. Mass Spectrom.

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143

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“…Species of the type [ÐC(OR) 2 ] are common intermediates in acyl hydrolysis reactions. Even cations stabilized by ¯uorine have been reported and recently studied theoretically [127].…”

Section: P Bonds To Silicon Phosphorus and Sulfurmentioning

confidence: 99%

Pericyclic Reactions

2000

Orbital Interaction Theory of Organic Chemistry

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“…54 The stability of fluorine-containing cations including H 2 C=CHFCH 3 and H 2 C=CHCHF + was studied by the ab initio SCF method in the 6-31G basis set (Gaussian 82 programme). 60 An analysis of singlet and triplet transition structures in the process of trifluoroethylene formation in the photolysis of 2,2,2-trifluorodiazoethane was performed 61 using the ab initio method at the QCISD(T)-FC/6-311(2s,2p)/MP2-FC/6-31G ** theory level.…”

Section: H2cchfmentioning

confidence: 99%

Simulation of reactions of fluoroalkenes by quantum chemistry methods

Fokin¹,

Landau²

1998

Russ. Chem. Rev.

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The indium activation diagnostic was calibrated using an accelerator neutron source to facilitate the diagnosis of deuterium-deuterium (DD) neutron yields of implosion experiments in the Shenguang-III facility. The scattered neutron background of the accelerator room was measured by placing a polypropylene shadow bar in front of the indium sample, so as to correct the calibrated factor of this activation diagnostic. The proper size of the shadow bar was given by Monte Carlo simulation. The calibration results showed that the scattered neutron background of the accelerator room was about 9% of the incident neutrons on the sample. Subtracting the portion induced by the neutron background, the calibrated factor for this sample condition was 4.52×10 -7 counts/n with an uncertainty of 4.3%.

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Empirical and ab initio estimates of the stabilities of fluorine-containing cations

Cited by 72 publications

References 0 publications

The reorientation criterion and positive ion‐neutral complexes

The reorientation criterion and positive ion‐neutral complexes

Pericyclic Reactions

Simulation of reactions of fluoroalkenes by quantum chemistry methods

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