Journal ArticleDOI
Thermochemistry and ion-molecule reactions of isomeric C3H2.bul.+ cations
Ming Wah Wong,Leo Radom +1 more
TLDR
In this paper, the authors used molecular orbital calculations at the Gaussian-2 (G2) level of theory to examine the heats of formation and ion-molecule reactions of isomeric forms of the C 3 H 2.+ cation.Abstract:
Ab initio molecular orbital calculations at the Gaussian-2 (G2) level of theory have been used to examine the heats of formation and ion-molecule reactions of isomeric forms of the C 3 H 2 .+ cation. The linear structure l-C 3 H 2 .+ is predicted to lie higher in energy than the cyclic form c-C 3 H 2 .+ by 28 kJ mol -1 at 0 K (or 31 kJ mol -1 at 298 K), energy differences significantly smaller than previous theoretical estimates (∼50 kJ mol -1 )read more
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Journal ArticleDOI
Gas-Phase Ion Dynamics and Chemistry
P. B. Armentrout,Tomas Baer +1 more
TL;DR: In this paper, the growth of the field during the past two decades can be attributed to the development and application of new experimental and theoretical techniques, including guided ion beams for investigating ion−molecule reactions at very low translational energies.
Journal ArticleDOI
The interstellar chemistry of C3H and C3H2 isomers
Jean-Christophe Loison,Marcelino Agúndez,Valentine Wakelam,E. Roueff,Pierre Gratier,Nuria Marcelino,Dianailys Nuñez Reyes,José Cernicharo,Maryvonne Gerin +8 more
TL;DR: The role of the branching ratio of electronic Dissociative Recombination (DR) reactions of C3H2+ and C3 H3H3+ isomers is highlighted showing that the statistical treatment of the relaxation of C 3H* and C2H2* produced in these DR reactions may explain the relative c,l-C3H and c, l-C 3H2 abundances.
Journal ArticleDOI
Thermochemical Assessment of the Aromatic and Antiaromatic Characters of the Cyclopropenyl Cation, Cyclopropenyl Anion, and Cyclopropenyl Radical: A High-Level Computational Study
TL;DR: In this paper, the cyclopropenyl cation (CH)3+ was assessed with G2 theory by calculating its homodesmotic stabilization energy (247.3 kJ mol-1) and by comparing the ionization energies of the Cyclopropoenyl radical (6.06 eV) and the cyclophane radical (8.24 eV).
Journal ArticleDOI
A Theoretical Investigation of the Triplet Carbon Atom C(3P) + Vinyl Radical C2H3(2A`) Reaction and Thermochemistry of C3Hn(n= 1-4) Species
TL;DR: In this paper, the C(3P) + C2H3 reaction, which produces C3H3 radical intermediates on the ground-state potential energy surface (PES), is studied employing the B3LYP/6-311G(d,p) and RCCSD(T)/6- 311+G(3df,2p) levels of theory.
Journal ArticleDOI
CmHn+ Reactions with H and H2: An Experimental Study
Graham B. I. Scott,David A. Fairley,Colin G. Freeman,Murray J. McEwan,Nigel G. Adams,Lucia M. Babcock +5 more
TL;DR: In this article, the authors report measurements of the reactions of a number of hydrocarbon ions with atomic and molecular hydrogen made using a selected ion flow tube (SIFT) operating at room temperature.