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• W2079431335 abstract "Abstract The structure and stability of several C 2 H 4 O 2 +· and C 2 H 4 O 2 2+ isomers were studied by quantum chemical methods in an attempt to elucidate their most stable molecular arrangements and infer their contribution to the ion chemistry of astrophysical environments. The geometry optimizations were performed at B3LYP/6‐311G** and MP2/6‐311G** level. Single‐point calculations at equilibrium geometries were performed at left eigenstate completely renormalized coupled cluster method, CR‐CCL(2,3). Ninety minimum structures for the ions at the MP2 level were found: 38 related to C 2 H 4 O 2 +· , 33 to C 2 H 4 O 2 2+ , and 19 to ion‐neutral complexes. The more stable C 2 H 4 O 2 +· isomers have enolic structures, in agreement with the McLafferty rearrangement mechanism of straight chain aliphatic acids. In contrast, the most stable C 2 H 4 O 2 2+ isomer has an acyclic OCCO nonplanar linear chain structure, with terminal + OH 2 and CO + linkages. In addition, acetic acid and methyl formate analogue structures were found only for the monopositive ion, with higher energies though. Both global minima are significantly different from the more stable neutral isomers and, therefore, could not be found in a geometry optimization procedure starting from the neutral structures. Dissociative recombination reaction pathways of C 2 H 4 O 2 +· and its application to the formation of astrophysical neutral molecules are also discussed. © 2012 Wiley Periodicals, Inc." @default.
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• W2079431335 date "2012-07-05" @default.
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• W2079431335 title "Positive molecular ions and ion-neutral complexes in the gas phase: Structure and stability of C₂ H₄ O₂ ^+· and C₂ H₄ O₂ ²⁺ isomers" @default.
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• W2079431335 doi "https://doi.org/10.1002/qua.24181" @default.
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