Concerted Nucleophilic Aromatic Substitution Mediated by the PhenoFluor Reagent.

DOI: 10.14469/hpc/4713 Metadata

Created: 2018-09-20 11:08

Last modified: 2018-09-20 11:22

Author: Henry Rzepa

Funding Body:

Grant: --

Gaussian 16 calculations

Member of

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


10.14469/hpc/4706 Fluoridation, TS using S -1889.717615
10.14469/hpc/4707 Fluoridation, TS using S NICS(0) and NICS(1) =- 8.8509
10.14469/hpc/4708 Fluoridation, TS using O Def2-TZVPPD freq -1566.928179
10.14469/hpc/4710 Fluoridation, TS using O 6-311_G(d,p) -1566.740543 =23.0 IRC
10.14469/hpc/4714 Fluoridation, reactant using O Reactant NBO wiberg
10.14469/hpc/4705 Fluoridation, reactant using O 6-311_G(d,p) -1566.777270
10.14469/hpc/4715 Fluoridation, reactant using S 6-311_G(d,p) -1889.754050