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Communications: A systematic method for locating transition structures of type reactions
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Figures

Image of FIG. 1.

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FIG. 1.

(a) A one-dimensional curve of potential energy , (b) a curve of in Eq. (1) with small , and (c) a curve of with large .

Image of FIG. 2.

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FIG. 2.

The SN2 reactions (R1) and (R2), the Diels–Alder reaction (R3), and the Wittig reaction (R4).

Image of FIG. 3.

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FIG. 3.

Weakly bound pre-reaction complexes (R1-1, R2-1, R3-1, and R4-1) and reactive collision complexes (R1-2, R2-2, R3-2, and R4-2) pressed by artificial forces in Eq. (1), where corresponds to (model) collision energy in Eq. (2).

Image of FIG. 4.

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FIG. 4.

(a) The IRC profile (on ) of SN2 reactions (R1) and (R2), (b) a profile of MW-SDP on in Eq. (1) with starting from the geometry (R1-1) marked by × in (a) (blue dashed curve) and a profile of potential energy along the MW-SDP on (red solid curve), and (c) a profile of MW-SDP on with starting from the geometry marked by ● in (a) (blue dashed curve) and a profile of potential energy along the MW-SDP (red solid curve). In (b) and (c), geometries corresponding to the highest energy points along solid curves (artificial TS structures as guesses of the true TS) are shown, where the true TS in black body is overlapped behind them for comparison.

Image of FIG. 5.

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FIG. 5.

(a) The IRC profile of Diels–Alder reaction, R3, (b) a profile of MW-SDP on in Eq. (1) with starting from the geometry marked by × in (a) (blue dashed curve) and a profile of potential energy along the MW-SDP (red solid curve), (c) the IRC profile of Wittig reaction (R4), and (d) a profile of MW-SDP on with starting from the geometry marked by ● in (c) (blue dashed curve) and a profile of potential energy along the MW-SDP (red solid curve). In (a) and (c), geometries of true TS are shown, while in (b) and (d), geometries corresponding to the highest energy points along solid curves (artificial structures as guesses of the true TSs) are shown, where the true TSs in black body are overlapped behind them for comparison.

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/content/aip/journal/jcp/132/24/10.1063/1.3457903
2010-06-24
2014-04-17

Abstract

Search for transition structures (TSs) as first-order saddles is one of the most important tasks in theoretical study of chemical reaction. Although automated search has been established either by starting from a local minimum (MIN) or by connecting two MINs, there is no systematic method which can locate TSs of type reactions starting from separated reactants. We propose such an approach for the first time; it was demonstrated to work very well in the SN2, Diels–Alder, and Wittig reactions.

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Scitation: Communications: A systematic method for locating transition structures of A+B→X type reactions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/24/10.1063/1.3457903
10.1063/1.3457903
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