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Angewandte Chemie - International Edition

Volumn 46, Issue 48, 2007, Pages 9316-9319

Bond formation with maintenance of twofold charge: Generation of C 2O32+ in the reaction of CO2 2+ with CO2

(4) Roithová, Jana a,b Ricketts, Claire L a Schröder, Detlef a Price, Stephen D c

a INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY (Czech Republic)

b CHARLES UNIVERSITY (Czech Republic)

c UNIVERSITY COLLEGE LONDON (United Kingdom)

Author keywords

Carbon oxides; Computer chemistry; Dications; Mass spectrometry

Indexed keywords

CARBON MONOXIDE; MASS SPECTROMETRY; REACTION KINETICS;

BOND FORMATIONS; CARBON OXIDES; COMPUTER CHEMISTRY;

CHEMICAL BONDS;

EID: 37349108492 PISSN: 14337851 EISSN: None Source Type: Journal
DOI: 10.1002/anie.200704286 Document Type: Article

Times cited : (25)

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- Initial calculations were performed using the B3LYP method with 6-311G* basis sets as implemented in Gaussian03 (Gaussian Inc, Pittsburgh, USA, 2002, All intermediates were characterized by frequency analysis, and the energies given refer to 0 K including corrections for zero-point energy. To briefly test the performance of this theoretical approach for the carbon oxides of interest, the ionization energies (IEs) of CO and CO2 were computed and found to be in good agreement with experiment, for example, IE(CO, 14.14 eV (exptl 14.01 eV, IE(CO2, 13.67 eV (exptl 13.78 eV, and IE(CO2, 23.70 eV (exptl 23.56 eV, The final energies given in the text refer to single-point calculations using the CCSD(T) method (CCSD(T, coupled cluster with single and double excitations and perturbative inclusion of triple excitations) in conjunction with correlation-consistent valence triple zeta basis set, that is, CCSD(T)/cc-pVTZ//B3LYP/6-311G&z
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