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Theoretical investigation on the gas phase decomposition of ethyl acetate by Ni+

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Abstract

The density functional theory calculations were performed to systematically investigate the reaction of Ni+ with ethyl acetate in the gas phase. The reactive sites and reactivity were predicted by the average local ionization energy (ALIE). All possible reaction pathways were identified, which led to the formation of ketene or ethanol, two acetal units, and acetic acid or ethylene. The product distribution was discussed by means of the Curtin-Hammett principle. In addition, the properties of the chemical bonding evolution along the reaction pathway were studied using various analysis methods including atoms in molecules (AIM) and natural bond orbital (NBO). The frontier molecular orbital interactions were analyzed. The calculation results confirm that there are three reaction paths, in which the path B is the most favorable path, and acetic acid or ethylene is the main product.

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Funding

We are grateful to the financial support from the National Natural Science Foundation of China (Grant No. 21263023) and support from the Supercomputing Center of Gansu Province.

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Authors and Affiliations

  1. College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou, Gansu, 730070, People’s Republic of China

    Pei-Pei Zhao, Yong-Cheng Wang, Yi-Ming Jia & Yang Sheng

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  1. Pei-Pei Zhao
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  2. Yong-Cheng Wang
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  3. Yi-Ming Jia
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  4. Yang Sheng
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Correspondence to Yong-Cheng Wang.

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The authors declare that they have no competing interests.

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Zhao, PP., Wang, YC., Jia, YM. et al. Theoretical investigation on the gas phase decomposition of ethyl acetate by Ni+. Struct Chem 29, 1449–1456 (2018). https://doi.org/10.1007/s11224-018-1125-1

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  • DOI: https://doi.org/10.1007/s11224-018-1125-1

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