DOI: 10.14469/hpc/3565 Metadata

Created: 2018-01-05 07:06

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

Filename	Size	Type	Description
input.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	72MB	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

DOI	Description
10.14469/hpc/3503	A mechanistic insight into the boron-catalysed direct amidation reaction. Phenyl substituents. Computational data for one amine cycle with additional amine forming B-N-B bridge to replace B-O-B bridge.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C18H24B2N2O4.C2H4O2/c1-15(21-3)25-20(26-16(2)23,18-13-9-6-10-14-18)22(4)19(24)17-11-7-5-8-12-17;1-2(3)4/h5-14,21,24H,1-4H3;1H3,(H,3,4)
inchi	InChI=1S/C20H28B2N2O6/c1-16(23-4)27-22(28-17(2)25,20-14-10-7-11-15-20)24(5)21(30-31-29-18(3)26)19-12-8-6-9-13-19/h6-15,23,30H,1-5H3
inchi	InChI=1S/C18H24B2N2O4.C2H4O2/c1-15(21-3)25-20(26-16(2)23,18-13-9-6-10-14-18)22(4)19(24)17-11-7-5-8-12-17;1-2(3)4/h5-14,21,24H,1-4H3;1H3,(H,3,4)
inchikey	MXFFBSFWQDEGBX-UHFFFAOYSA-N
inchikey	CKKPVWRVPLEXHB-UHFFFAOYSA-N
inchikey	MXFFBSFWQDEGBX-UHFFFAOYSA-N

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