Novel detection of the C2v isomer of carbon tetraoxide (CO4)

Jamieson, Corey S.; Mebel, Alexander M.; Kaiser, Ralf I.

doi:10.1016/j.cplett.2007.04.043

Cited by 23 publications

(68 citation statements)

References 25 publications

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“…A possible consequence could be the splitting of otherwise degenerate vibrational frequency levels. The vibrational modes of the CO 4 molecule were also calculated with B3LYP hybrid functional and a 6-311G localized orbital basis set as implemented in Gaussian09 and the results were found to be consistent with previous calculations [5].…”

Section: Experiments and Calculationssupporting

confidence: 76%

“…A CO 4 molecule with tetragonal D 2d symmetry was first investigated by Jamieson et al [5] in the context of stable C-O compounds in atmosphere. The attractiveness of this configuration comes from the fact that, aside from the right symmetry, the four O atoms occupy structurally equivalent positions, thus providing a straightforward explanation for the fourfold increase in intensity of the 18 O satellite based on simple statistical arguments.…”

Section: Resultsmentioning

confidence: 99%

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Structural investigation of the C-O complex in GaAs

Alt¹,

Kersch²,

Wagner³

2014

AIP Conference Proceedings

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A carbon-oxygen complex occurring in gallium arsenide crystals after annealing at around 700 °C is studied. Fourier transform infrared absorption measurements on the associated vibrational band at 2060 cm -1 under uniaxial stress reveal that the center has tetragonal symmetry. From the intensity of the 18 O-related satellite band it is concluded that four oxygen atoms are involved. Ab initio local density calculations show that a tetragonal CO 4 molecule forms a stable entity in the gallium arsenide lattice.

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Section: Experiments and Calculationssupporting

confidence: 76%

Section: Resultsmentioning

confidence: 99%

Structural investigation of the C-O complex in GaAs

Alt¹,

Kersch²,

Wagner³

2014

AIP Conference Proceedings

View full text Add to dashboard Cite

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“…Therefore, models with more than one (equivalent) O atom were considered, in particular CO 2 and CO 4 . The carbon tetraoxide molecule in D 2d symmetry seemed attractive because of the right symmetry and a predicted intensity compatible with the experimental results . Preliminary local density calculations gave stretching modes in the suitable frequency range.…”

Section: Introductionsupporting

confidence: 70%

Isotopic study of mid-infrared vibrational modes in GaAs related to carbon and nitrogen impurities

Alt¹,

Wagner²,

Glacki

et al. 2015

Phys. Status Solidi B

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Fourier transform infrared absorption measurements have been carried out on GaAs crystals doped or implanted with carbon, nitrogen and oxygen. In the presence of carbon and nitrogen, thermally stable defects occur with strong molecular-like bonding giving rise to absorption bands of vibrational character in the mid-infrared. By implantation of the nitrogen isotopes 14N and 15N, a complex of the chemical composition CN2 is identified. This defect is the origin for the mode at 2060 cm−1 previously attributed to a (C, O)-complex. A further absorption band at 1973 cm−1 is tentatively attributed to the stretching mode of a CN entity

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“…Besides CO and CO 2 that have a well-known direct bearing on human life, the high-order carboxides CO n (n > 2) have been receiving growing attention in the last decades. [11][12][13][14][15][16][17][18][19][20][21][22][23][24][25] They can be produced in the reactions of oxygen (atomic or molecular) with the lower oxides of carbon, hydrocarbons, and other organic molecules. 26 CO n and their ions are also relevant to the chemistry of the terrestrial 27 and planetary 28 atmospheres.…”

Section: Introductionmentioning

confidence: 99%

Monocyclic and bicyclic CO₄: how stable are they?

Gao

Petris

et al. 2015

RSC Adv.

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Seeking promising molecular species with huge energy release and significant kinetic stability continues to be a hot topic and a great challenge in the field of high-energy density materials (HEDMs). CO 4 is the first high-order carboxide that has the potential as an energetic molecule. However, the intrinsic kinetic stability of its two most studied energy-rich isomers, i.e., 1 1 (monocyclic) and 1 2 (bicyclic), has remained quite unclear in spite of numerous studies. This has greatly hindered the quantitative stability assessment of 1 1 and 1 2 under various conditions as well as the justification of their prospect as energetic candidates. In this work, for the first time we report the rate-determining transition states associated with the CO 2elimination from 1 1 and 1 2. The thermodynamics of 1 1 and 1 2 was described using G3B3, CBS-QB3, G4, W1BD, CCSD(T)/CBS and CASPT2/CBS, while the kinetic stability was analyzed based on brokensymmetry UCCSD(T)/CBS and CASPT2/CBS single-point energy calculations on UB3LYP geometries. The rate-determining barriers for the dissociation of 1 1 and 1 2 into CO 2 + 1 O 2 at 298 K were found to amount to 28.7 and 14.7 kcal mol À1 at the CASPT2(18e,12o)/CBS level of theory, and 23.5 and 21.1 kcal mol À1 at the UCCSD(T)/CBS level of theory, respectively. 1 1 is a kinetically stable energetic molecule, which releases 45.2 kcal mol À1 upon dissociation into CO 2 + 1 O 2 at the CASPT2(18e,12o)/CBS level and 38.9 kcal mol À1 at the UCCSD(T)/CBS level, and could serve as a rigid energetic building block for larger oxocarbons. The bicyclic 1 2 releases much higher energy, 79.3 kcal mol À1 at the CASPT2(18e,12o)/CBS level and 73.4 kcal mol À1 at the CASPT2-corrected UCCSD(T)/CBS level whereas the barrier for dissociation is lower than that of monocyclic 1 1.

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Novel detection of the C2v isomer of carbon tetraoxide (CO4)

Cited by 23 publications

References 25 publications

Structural investigation of the C-O complex in GaAs

Structural investigation of the C-O complex in GaAs

Isotopic study of mid-infrared vibrational modes in GaAs related to carbon and nitrogen impurities

Monocyclic and bicyclic CO₄: how stable are they?

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Novel detection of the C2v isomer of carbon tetraoxide (CO4)

Cited by 23 publications

References 25 publications

Structural investigation of the C-O complex in GaAs

Structural investigation of the C-O complex in GaAs

Isotopic study of mid-infrared vibrational modes in GaAs related to carbon and nitrogen impurities

Monocyclic and bicyclic CO4: how stable are they?

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Monocyclic and bicyclic CO₄: how stable are they?