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Addition of one and two units of C2H to styrene: A theoretical study of the C10H9 and C12H9 systems and implications toward growth of polycyclic aromatic hydrocarbons at low temperatures
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10.1063/1.3526957
/content/aip/journal/jcp/134/2/10.1063/1.3526957
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/2/10.1063/1.3526957

Figures

Image of Scheme 1.
Scheme 1.

Structure and atom numbering system of styrene.

Image of FIG. 1.
FIG. 1.

Potential energy diagram of the styrene + C2H reaction (channels initiated by the C2H addition to the C8 atom in styrene) calculated at the G3(MP2,CC)//B3LYP/6-311G** + ZPE(B3LYP/6-311G**) level of theory. All relative energies are given in kcal/mol with respect to the initial reactants.

Image of FIG. 2.
FIG. 2.

Potential energy diagram of the styrene + C2H reaction (channels initiated by the C2H addition to the C6 atom in styrene) calculated at the G3(MP2,CC)//B3LYP/6-311G** + ZPE(B3LYP/6-311G**) level of theory. All relative energies are given in kcal/mol with respect to the initial reactants.

Image of FIG. 3.
FIG. 3.

Potential energy diagram of the t-PVA + C2H reaction (channels initiated by the C2H addition to the ortho carbon in the ring) calculated at the G3(MP2,CC)//B3LYP/6-311G** + ZPE(B3LYP/6-311G**) level of theory. All relative energies are given in kcal/mol with respect to the initial reactants.

Image of FIG. 4.
FIG. 4.

Potential energy diagram of the t-PVA + C2H reaction (channels initiated by α- and β-C2H additions to the side chain) calculated at the G3(MP2,CC)//B3LYP/6-311G** + ZPE(B3LYP/6-311G**) level of theory. All relative energies are given in kcal/mol with respect to the initial reactants.

Image of FIG. 5.
FIG. 5.

Potential energy diagram of the c-PVA + C2H reaction (channels initiated by α- and β-C2H additions to the side chain) calculated at the G3(MP2,CC)//B3LYP/6-311G** + ZPE(B3LYP/6-311G**) level of theory. All relative energies are given in kcal/mol with respect to the initial reactants.

Image of FIG. 6.
FIG. 6.

Potential energy diagram of the c-o-ethynylstyrene + C2H reaction (channel initiated by α-C2H addition to the ethynyl side chain) calculated at the G3(MP2,CC)//B3LYP/6-311G** + ZPE(B3LYP/6-311G**) level of theory. All relative energies are given in kcal/mol with respect to the initial reactants.

Image of FIG. 7.
FIG. 7.

Potential energy diagram of the c-o-ethynylstyrene + C2H reaction (channel initiated by β-C2H addition to the ethynyl side chain) calculated at the G3(MP2,CC)//B3LYP/6-311G** + ZPE(B3LYP/6-311G**) level of theory. All relative energies are given in kcal/mol with respect to the initial reactants.

Image of FIG. 8.
FIG. 8.

Potential energy diagram of the initial steps in the t-o-ethynylstyrene + C2H reaction (channel initiated by α-C2H addition to the ethynyl side chain) calculated at the G3(MP2,CC)//B3LYP/6-311G** + ZPE(B3LYP/6-311G**) level of theory. All relative energies are given in kcal/mol with respect to the initial reactants.

Tables

Generic image for table
Table I.

Calculated branching of various C2H + phenylvinylacetylene and C2H + c-o-ethynylstyrene reactions at different collision energies under single-collision conditions.

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/content/aip/journal/jcp/134/2/10.1063/1.3526957
2011-01-11
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Addition of one and two units of C2H to styrene: A theoretical study of the C10H9 and C12H9 systems and implications toward growth of polycyclic aromatic hydrocarbons at low temperatures
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/2/10.1063/1.3526957
10.1063/1.3526957
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