BOB cycle, TS3 for catalyst regeneration O-B, amine on OH => zwitterionic product of O-B formation, B-Ph -1466.576720

DOI: 10.14469/hpc/4519 Metadata

Created: 2018-06-27 07:02

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 79MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 7KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/4462 Computational catalysis: mechanistic reality checks.

Subject Keywords

KeywordValue
inchi InChI=1S/C16H17B2O6.C3H7NO.CH6N/c1-13(19)22-18(23-14(2)20,16-11-7-4-8-12-16)24-17(21)15-9-5-3-6-10-15;1-3(5)4-2;1-2/h3-12,21H,1-2H3;1-2H3,(H,4,5);1-2H3
inchi InChI=1S/C20H30B2N2O7/c1-16-23(4)32-28-17(2)25-22(20-14-10-7-11-15-20)26-18(3)29-34-24(5,33-27-16)35-31-21(30-22)19-12-8-6-9-13-19/h6-15,31H,1-5H3
inchi InChI=1S/C16H17B2O6.C3H7NO.CH6N/c1-13(19)22-18(23-14(2)20,16-11-7-4-8-12-16)24-17(21)15-9-5-3-6-10-15;1-3(5)4-2;1-2/h3-12,21H,1-2H3;1-2H3,(H,4,5);1-2H3
inchikey KUWBKVBKRADZEQ-UHFFFAOYSA-N
inchikey MTDDXNLYKZAMND-UHFFFAOYSA-N
inchikey KUWBKVBKRADZEQ-UHFFFAOYSA-N

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