Journal Article10.1016/0009-2614(78)84000-7
Isomeric structures of protonated carbon dioxide
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TL;DR: In this article, the equilibrium structures of protonated carbon dioxide are explored by ab initio molecular orbital theory, and the hydroxycarbonyl cation (I) is found to be the most stable, with a proton affinity of 130 kcal/mol.
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About: This article is published in Chemical Physics Letters. The article was published on 01 May 1978. The article focuses on the topics: Ab initio & Proton affinity.
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Citations
Decarboxylation via addition of water to a carboxyl group: acid catalysis of pyrrole-2-carboxylic acid.
Scott O. C. Mundle,Ronald Kluger +1 more
TL;DR: The decarboxylation of pyrrole-2-carboxylic acid is subject to acid catalysis in strongly acidic solutions, leading to the formation of p Pyrrole and protonated carbonic acid, which rapidly dissociates into H(3)O(+) and carbon dioxide.
63
Structure of protonated carbon dioxide clusters: infrared photodissociation spectroscopy and ab initio calculations.
TL;DR: The infrared photodissociation spectra (IRPD) in the 700 to 4000 cm(-1) region are reported for H+ (CO2)n clusters and their complexes with argon and by comparison to the predictions of theory, the structure of the small clusters are revealed.
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Accurate proton affinities: Ab initio proton binding energies for N2, CO, CO2, and CH4
Andrew Komornicki,David A. Dixon +1 more
TL;DR: In this paper, a set of large-scale ab initio molecular orbital calculations on the title molecules and their protonated forms has been performed using increasingly larger atomic natural orbital (ANO) one-particle spaces.
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The collisionally induced dissociations of the carboxyl and formate positive and negative ions
TL;DR: The formate positive ion, [HCOO]+, is produced by collisionally induced charge reversal of the corresponding negative ion as mentioned in this paper, where the negative ion having insufficient energy is eliminated.
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The Strongest Acid: Protonation of Carbon Dioxide
TL;DR: The strongest carborane acid, H(CHB11F11), protonates CO2 while traditional mixed Lewis/Brønsted superacids do not and is therefore the strongest known acid.
References
Ion–molecule reactions in formic-d acid and methyl formate
TL;DR: The following ion-molecules reactions have been found to occur in DCOOH for ions produced by bombardment with electrons of 10 − 15 eV energy (all rate constants in cm3 molecule−1 units) as discussed by the authors.
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