TS for 1,2-epoxidation of 1,3-di-tert-butyl bromoallene, QZVP basis set.

DOI: 10.14469/hpc/443 Metadata

Created: 2016-04-28 17:46

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Transition state for 1,2-epoxidation of 1,3-di-tert-butyl allene, using keywords wb97xd/QZVP scrf=(cpcm,solvent=acetone) opt(calcfc,ts,noeigentest,cartesian) freq integral=grid=ultrafine

Files

FilenameSizeTypeDescription
12-epoxide-QZVP-iso-3272.877315=-1.2.log 705KB chemical/x-gaussian-log Gaussian log file

Member of collection / collaboration

DOIDescription
10.14469/hpc/442 Regioselective epoxidation of substituted bromoallenes.

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/ch/192631 Free energy at QZVP basis set level
References 10.14469/ch/192637 1,2-epoxy-1,3-di-tert butyl bromoallene
References 10.14469/ch/22281 Intrinsic reaction coordinate calculation, using the TZVP basis set

Subject Keywords

KeywordValue
inchi InChI=1S/C11H19Br.C3H6O2/c1-10(2,3)8-7-9(12)11(4,5)6;1-3(2,4)5/h8H,1-6H3;1-2H3/t7-;/m1./s1
inchikey BCVVJEDIZGYNHV-OGFXRTJISA-N

Edit