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Bonding Analysis of the [C2O4]2+ Intermediate Formed in the Reaction of CO2 2+ with Neutral CO2
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SYSNO ASEP 0344001 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Bonding Analysis of the [C2O4]2+ Intermediate Formed in the Reaction of CO2 2+ with Neutral CO2 Author(s) Feixas, F. (ES)
Ponec, Robert (UCHP-M) RID, ORCID, SAI
Fišer, J. (CZ)
Roithová, J. (CZ)
Schröder, Detlef (UOCHB-X)
Price, S.D. (GB)Source Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 114, č. 24 (2010), s. 6681-6688Number of pages 8 s. Language eng - English Country US - United States Keywords fermi holes ; bonding pattern ; neutral reactant Subject RIV CC - Organic Chemistry R&D Projects GA203/09/1223 GA ČR - Czech Science Foundation (CSF) GA203/09/0118 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z40720504 - UCHP-M (2005-2011) AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000278805700015 DOI 10.1021/jp1020559 Annotation The bonding pattern is consistent with a description of intermediate [C2O4]2+ as a complex between the triplet ground state of CO2 2+ with the singlet ground state of neutral CO2, which can, among other pathways, smoothly proceed to a nondegenerate pair of 4CO2 + + 2CO2 + where the former stems from the dication and the latter stems from the neutral reactant. Hence the electronic history of the components is retained in the [C2O4]2+ intermediate. In addition, dissociation of 4CO2 + is discussed based on CCSD and CASSCF calculations. Equilibrium geometries for the ground electronic states of CO2 0/+/2+ and some other relevant structures of CO2+ are determined using the MRCI method. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2011
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