The "White City Trio": Computed mechanistic pathways for the formation of an amide from an acid and an amine in non-polar solution (updated).

DOI: 10.14469/hpc/4598 Metadata

Created: 2018-08-04 07:13

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

Computed mechanistic pathways using Gaussian 16.

Files

FilenameSizeTypeDescription
isotope.out 19KB application/octet-stream KIE output from program KINISOT
isotope.dat 13KB application/octet-stream KIE input for program KINISOT

Member of

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

Members

DOIDescription
10.14469/hpc/4593 The White City Reactants , ionized Ci symmetry -649.737562
10.14469/hpc/4600 The White City product, non-ionic -649.732394
10.14469/hpc/4590 The White City TS2 with extra amine and amine as PT agent -649.706042
10.14469/hpc/4596 The White City TS3, acid as PT agent with passive amine IRC
10.14469/hpc/4588 The White City TS1 with extra amine -649.702436
10.14469/hpc/4594 The White City Reactants , not ionized -649.715945
10.14469/hpc/4607 The White City TS2 with extra amine and acid as PT agent, Product of IRC => TI2 -649.711481
10.14469/hpc/4589 The White City TS2 with extra amine and amine as PT agent -649.706042 IRC
10.14469/hpc/4599 The White City product, ionic -649.741246
10.14469/hpc/4611 The White City TS3, isomer 3, amine as PT agent with passive acid , Def2-TZVPPD -649.784777 30.5
10.14469/hpc/4587 The White City TS3, acid as PT agent with passive amine G=-649.689910
10.14469/hpc/4610 The White City, reactant, half-ionic -649.725635
10.14469/hpc/4595 The White City TS3, isomer 3, amine as PT agent with passive acid IRC
10.14469/hpc/4586 The White City TS, isomer 3, acid as PT agent with passive amine
10.14469/hpc/4597 The White City TS3, isomer 3, amine as PT agent with passive acid -649.691918 15.1/28.6
10.14469/hpc/4609 The White City TS1 with extra amine -649.702436, amine as PT -649.702307
10.14469/hpc/4592 The White City TS2 with extra amine and acid as PT agent -649.713027
10.14469/hpc/4606 The White City TS3, amine as PT agent with passive acid, Product of IRC = non-ionic product -649.732417

Associated DOIs

DOIDescription
10.5281/zenodo.19272 Program KINSOT

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