Organocatalytic Cyclopropanation of an enal: (computational) mechanistic understanding

DOI: 10.14469/hpc/4642 Metadata

Created: 2018-08-23 10:17

Last modified: 2018-08-29 07:54

Author: Henry Rzepa

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Grant: --

Gaussian 16 calculations

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DOIDescription
10.14469/hpc/177 Computation data for Henry Rzepa's blog

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DOIDescription
10.14469/hpc/4641 OC: TS5 C-Cl cleavage to form carbene in the presence of di-isopropyl amine -1837.101534
10.14469/hpc/4637 OC: Reactant + di-isopropylamine -1837.174744
10.14469/hpc/4632 OC: TS3 -1544.789535 = 13.6
10.14469/hpc/4644 OC: TS1 proton removal from benzyl chloride by di-isopropylamine, IRC => Ion-pair1 -1837.157021
10.14469/hpc/4630 OC: TS3 -1544.789535 IRC
10.14469/hpc/4645 OC: TS4, cyclopropyl C-C bond formation in the presence of di-isopropyl amine freq -1837.175723
10.14469/hpc/4639 OC: TS1 proton removal from benzyl chloride by di-isopropylamine -1837.150502
10.14469/hpc/4647 OC: TS2, water removal by protonated di-isopropyl amine -1837.154923
10.14469/hpc/4628 OC: Reactant -1544.811180
10.14469/hpc/4625 OC: Product -1544.825987
10.14469/hpc/4627 OC: TS4 -1544.811283
10.14469/hpc/4638 OC: TS3, C-C bond formation with di-isopropyl amine present -1837.147927
10.14469/hpc/4633 OC: TS2 freq T=273 -1544.767308 =27.5
10.14469/hpc/4667 OC: TS3, C-C bond formation with di-isopropyl amine present IRC

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