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Issue 13, 2018
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Unimolecular decomposition of formamide via direct chemical dynamics simulations

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Abstract

Formamide (NH2CHO), being the simplest organic molecule containing an amide functional group, serves as a prototype to study protein and peptide chemistry. Formamide has been found in Comets and interstellar media and its decomposition results in smaller molecules such as NH3, CO, HCN, HNCO, etc. These smaller molecules are considered to have been potential precursors for the formation of complex biological molecules, such as nucleic acids and nucleobases, in the early Earth. Several experimental and theoretical investigations of formamide decomposition have been reported in the literature. In the present work, unimolecular decomposition of formamide in the electronic ground state was investigated by classical direct chemical dynamics simulations. The calculations were performed at three different energies using the density functional B3LYP/aug-cc-pVDZ level of electronic structure theory. The major dissociation products observed were NH3, CO, H2, HNCO, H2O, HCN, and HNC along with products of a few minor dissociation channels. Reactivity, atomic level mechanisms, and product branching ratios were investigated as a function of total energy.

Graphical abstract: Unimolecular decomposition of formamide via direct chemical dynamics simulations

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Publication details

The article was received on 24 Jan 2018, accepted on 02 Mar 2018 and first published on 06 Mar 2018


Article type: Paper
DOI: 10.1039/C8CP00541A
Citation: Phys. Chem. Chem. Phys., 2018,20, 8498-8505
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    Unimolecular decomposition of formamide via direct chemical dynamics simulations

    A. Gahlaut and M. Paranjothy, Phys. Chem. Chem. Phys., 2018, 20, 8498
    DOI: 10.1039/C8CP00541A

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