The C2H7+ potential energy surface: a Fourier transform ion cyclotron resonance investigation of the reaction of methyl cation with methane

Fisher, J.J.; Koyanagi, Gregory K.; McMahon, T. B.

doi:10.1016/s1387-3806(99)00231-6

Cited by 14 publications

(3 citation statements)

References 38 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…McMahon et al have 70 reinvestigated the C 2 H 7 + potential energy surface involved in the reaction of methyl cation with methane to give the ethyl cation using a combination of FT-ICR experiments and ab initio calculations. They find that the product distributions for reactions of CH 3 + with CD 4 and CD 3 + with CH 4 are nearly statistical and propose the mechanism shown in Scheme 1 which involves three different intermediates, including the non-classical C 2 H 5 + cation coordinated to H 2 (structure 3).…”

Section: A Carbocation Ion-molecule Reactionsmentioning

confidence: 99%

Untitled

O’Hair

2001

Annu. Rep. Prog. Chem., Sect. B

View full text Add to dashboard Cite

Section: A Carbocation Ion-molecule Reactionsmentioning

confidence: 99%

Untitled

O’Hair

2001

Annu. Rep. Prog. Chem., Sect. B

View full text Add to dashboard Cite

“…These ions, also known as carbonium or alkanium ions, generally contain pentacoordinated carbon atoms and unusually extensive fluxional hydrogen-scrambling motions and have low dissociation energies (<20 kcal mol -1 ). , They are possible intermediates in reactions of alkanes, in hydrogen or methane-rich conditions in the gas phase, and in superacidic conditions in the condensed phase. Experimental characterization of these ions has been severely limited by the short lifetimes of these ions; most notably, the attempted experimental characterizations , of C 2 H 7 + ran into data interpretation difficulties , until the publication of two careful analyses in the late 1990s. , Therefore, theoretical chemistry has been the most useful tool for understanding the behavior of these fleetingly stable ions.…”

Section: Introductionmentioning

confidence: 99%

“…Experimental characterization of these ions has been severely limited by the short lifetimes of these ions; most notably, the attempted experimental characterizations 5,6 of C 2 H 7 + ran into data interpretation difficulties 7,8 until the publication of two careful analyses in the late 1990s. 3,9 Therefore, theoretical chemistry has been the most useful tool for understanding the behavior of these fleetingly stable ions.…”

Section: Introductionmentioning

confidence: 99%

Isomers of Protonated Octane, C₈H₁₉⁺

Seitz

East

2002

J. Phys. Chem. A

View full text Add to dashboard Cite

Ab initio calculations at the MP2/6-31G(d) level of theory have been performed to determine the geometries and relative energies of many isomers of protonated octane (also known as octonium or octanium ions). Five of the 18 structural isomers of octane were considered for protonation, as they provided C-C bonds containing all possible combinations of carbon substitution types (quaternary-tertiary, quaternary-secondary, etc.). All resulting isomers of C 8 H 19 + feature either a CHC or a CHH 3-center-2-electron (3c2e) bond, although barrierless dissociation into an ion-molecule complex was very common. Octonium ion properties such as relative energies, 3c2e bond geometries, Mulliken partial charges, and the frequency of the most intense infrared absorption, have also been calculated. Each property is correlated to the level of substitution of C atoms in the 3c2e bond. The proton affinities of individual bonds in octane range from 154 to 187 kcal mol -1 for C-C bonds and 139 to 150 kcal mol -1 for C-H bonds. Alkanium (carbonium) ions of greater than four carbons have never before been studied in this depth.

show abstract

Applications of the Jupiter Global Ionosphere‐Thermosphere Model: A case study of auroral electron energy deposition

2017

View full text Add to dashboard Cite

We investigate auroral energy deposition by using a nonhydrostatic global atmospheric model coupled to a two‐stream electron transport model. We present several electron beam study cases, discussing energy flux and electron energy effects on the ion and neutral densities, the atmospheric thermal profile, H3+ and hydrocarbon infrared (IR) emissions, H2 far ultraviolet (FUV) emissions and color ratios, and vibrationally excited molecular hydrogen. Using the nonhydrostatic Jupiter Global Ionosphere‐Thermosphere Model, we find that FUV spectral characteristics consistent with previous Hubble Space Telescope results derive primarily from electrons with energies above 10 keV, over energy fluxes of 10–100 erg/cm2 s, while IR emissions are predominantly due to electrons with energies below 10 keV, over energy fluxes of 10–100 erg/cm2 s. Electrons with energies below about 10 keV produce enough H2(ν) to deplete the H+ population, modifying the ionospheric composition, and consequently the H3+ emissions, which can be used to directly relate H2 vibrational excitation to auroral observations. New observations by Juno will provide better electron energy distributions to constrain the electron energy spectrum and magnitude at the upper boundary of the model and simultaneously provide a determination of the FUV and IR spectra that can be cross‐correlated with the observations.

show abstract

The C2H7+ potential energy surface: a Fourier transform ion cyclotron resonance investigation of the reaction of methyl cation with methane

Cited by 14 publications

References 38 publications

Untitled

Untitled

Isomers of Protonated Octane, C₈H₁₉⁺

Applications of the Jupiter Global Ionosphere‐Thermosphere Model: A case study of auroral electron energy deposition

Contact Info

Product

Resources

About

The C2H7+ potential energy surface: a Fourier transform ion cyclotron resonance investigation of the reaction of methyl cation with methane

Cited by 14 publications

References 38 publications

Untitled

Untitled

Isomers of Protonated Octane, C8H19+

Applications of the Jupiter Global Ionosphere‐Thermosphere Model: A case study of auroral electron energy deposition

Contact Info

Product

Resources

About

Isomers of Protonated Octane, C₈H₁₉⁺