Reactions of 1S, 1D, and 3P carbon atoms with water. Oxygen abstraction and intermolecular formaldehyde generation mechanisms; An MCSCF study

Date

2012-02-05

Author

Özkan, İlker

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Reactions of singlet and triplet carbon atoms with water are explored theoretically using CASSCFMCQDPT2, CCSD, and DFT methodologies. The 1S carbons are found to be unreactive. Depending on the carbon atom generation method and the reaction medium, gas-phase C(3P) attacking water may generate CO and atomic hydrogen as the end products. Reaction paths of the C(1D) + H2O system are complicated due to the involvement of two reactive potential energy surfaces with branchings occurring along each. Modifications in product distributions for reactions taking place in condensed phases are elaborated. The decisive reaction conditions, under which the oxygen abstraction and intermolecular formaldehyde generation dominate, are suggested to clarify the discrepancy related with experimental CO observation. The findings are consistent with available experimental data on this system. Oxygen abstraction and intermolecular formaldehyde generation mechanisms suggested here are capable of serving as models for similar reactions of alcohols. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012

Subject Keywords

Atomic carbon, Singlet, Triplet, MCSCF, MRMP

URI

https://hdl.handle.net/11511/31202

Journal

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

DOI

https://doi.org/10.1002/qua.23103

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Graduate School of Natural and Applied Sciences, Article

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Citation Formats

İ. Özkan, “Reactions of 1S, 1D, and 3P carbon atoms with water. Oxygen abstraction and intermolecular formaldehyde generation mechanisms; An MCSCF study,” INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, pp. 1165–1184, 2012, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/31202.