COMPUTATIONAL MECHANISTIC INVESTIGATION OF THE GAS PHASE C2 H4 + CO REACTION ON THE SINGLET AND TRIPLET POTENTIAL ENERGY SURFACES

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KARAMI FERESHTE; MOVAHED MORTEZA

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ISSN: 2588-4824

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Journal: JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS) Year:2014 | Volume:11 | Issue:3 Page(s): 781-790

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Title

COMPUTATIONAL MECHANISTIC INVESTIGATION OF THE GAS PHASE C2 H4 + CO REACTION ON THE SINGLET AND TRIPLET POTENTIAL ENERGY SURFACES

Author(s)

KARAMI FERESHTE | MOVAHED MORTEZA | Issue Writer Certificate

Keywords

MECHANISM

CARBON MONOXIDE

ETHYLENE

ATMOSPHERIC REACTION

COMPUTATIONAL STUDY

Abstract

Reaction pathways of ETHYLENE and CARBON MONOXIDE on the singlet and triplet potential energy surfaces (PESs) have been calculated at B3LYP/6-311++G (3df, 3dp), G3B3 and CCSD (T)//B3LYP levels. Reaction MECHANISMs have been investigated by analysis of various structures. Suggested reaction MECHANISMs reveal that 3P3 (CH2CHCHO) and 3P4 (CH3CCHO) are thermodynamically stable adducts with the negative value in Gibbs free energies on the triplet PES. In addition, results show that one intersystem crossing exists between triplet and singlet PESs, which are obtained by scanning of the C-C bond length in 1IN3 and 3IN7 species.

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APA: Copy

KARAMI, FERESHTE, & MOVAHED, MORTEZA. (2014). COMPUTATIONAL MECHANISTIC INVESTIGATION OF THE GAS PHASE C₂ H₄ + CO REACTION ON THE SINGLET AND TRIPLET POTENTIAL ENERGY SURFACES. JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS), 11(3), 781-790. SID. https://sid.ir/paper/282741/en

Vancouver: Copy

KARAMI FERESHTE, MOVAHED MORTEZA. COMPUTATIONAL MECHANISTIC INVESTIGATION OF THE GAS PHASE C₂ H₄ + CO REACTION ON THE SINGLET AND TRIPLET POTENTIAL ENERGY SURFACES. JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS)[Internet]. 2014;11(3):781-790. Available from: https://sid.ir/paper/282741/en

IEEE: Copy

FERESHTE KARAMI, and MORTEZA MOVAHED, “COMPUTATIONAL MECHANISTIC INVESTIGATION OF THE GAS PHASE C₂ H₄ + CO REACTION ON THE SINGLET AND TRIPLET POTENTIAL ENERGY SURFACES,” JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS), vol. 11, no. 3, pp. 781–790, 2014, [Online]. Available: https://sid.ir/paper/282741/en

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