Theoretical studies involving two Diels-Alder reactions under solvent-free conditions (doi:10.7910/DVN/E3LY2H)

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Theoretical studies involving two Diels-Alder reactions under solvent-free conditions

doi:10.7910/DVN/E3LY2H

Harvard Dataverse

2017-02-10

10

Miller, Jonathan, 2017, "Theoretical studies involving two Diels-Alder reactions under solvent-free conditions", https://doi.org/10.7910/DVN/E3LY2H, Harvard Dataverse, V10

Theoretical studies involving two Diels-Alder reactions under solvent-free conditions

doi:10.7910/DVN/E3LY2H

Miller, Jonathan

Harvard Dataverse

Miller, Jonathan

Miller, Jonathan

2017-02-10

https://doi.org/10.7910/DVN/E3LY2H

Chemistry

Transition states of two Diels-Alder reactions are investigated using various theoretical methods including DFT. 1. Reaction between 1-methoxybutadiene and acrolein. 2. Reaction between thiophene and maleic anhydride.

<a href="http://creativecommons.org/publicdomain/zero/1.0">CC0 1.0</a>

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Article.doc

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Edited article. CC-BY 4.0 (attribution required).

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Article.pdf

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Edited article. CC-BY 4.0 (attribution required).

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attract.txt

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attract2.txt

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attract3.txt

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DFT.37

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NBO NBO output of TS9 via DFT energy calculation.

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DFT_attractors.pdb

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Supplementary_Material.doc

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transp5.pdb

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TS11.31

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TS11.37

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NBO output from DFT B3LYP 6-31G* TS.

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TS11.40

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TS11.pdb

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TS11a_FREQ.txt

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TS11a_NBO.txt

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TS11a_UB3LYP.txt

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TS11point7.31

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TS11_CPs.txt

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TS11_FREQ.txt

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TS11_NBO.txt

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TS11_POINT7.jpg

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TS11_POINT7.txt

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TS12.31

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TS12.40

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IRC at DFT B3LYP 6-311++G(d,p) level of theory. See Article for cycloadduct product-like structure.

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TS13.pdb

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TS13point26.txt

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Path point 26 along the IRC (TS to product).

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TS13UB3LYP.txt

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TS13_CPs.txt

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TS14.31

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TS14.40

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Optional file from NBO (MO) output.

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TS15.31

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TS16.31

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TS16.37

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Optional file (MO) from NBO output.

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TS4.31

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TS4.40

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TS4_FREQ.txt

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TS4_NBO.txt

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TS9.31

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TS9.40

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NBO MO output of TS9 via HF energy calculation.

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TS9_DFT.txt

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TS9_FREQ.txt

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U13DFT.37

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U14aDFT.37

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U14aDFT_31.txt

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See file for details (= U14aDFT.31).

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UB3LYP.txt

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Utrans.37

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