DOI: 10.14469/hpc/3568 Metadata

Created: 2018-01-06 09:58

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	87MB	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.CH5N/c1-15(21-3)24-20(18-13-9-6-10-14-18)22(4)19(23,25-16(2)26-20)17-11-7-5-8-12-17;1-2(3)4;1-2/h5-14,21,23H,1-4H3;1H3,(H,3,4);2H2,1H3
inchi	InChI=1S/C21H33B2N3O6/c1-17(24-4)29-23(30-18(2)27,21-15-11-8-12-16-21)26(6)22(20-13-9-7-10-14-20)31-34-32(19(3)28)33-25-5/h7-16,24-25,31H,1-6H3
inchi	InChI=1S/C18H24B2N2O4.C2H4O2.CH5N/c1-15(21-3)24-20(18-13-9-6-10-14-18)22(4)19(23,25-16(2)26-20)17-11-7-5-8-12-17;1-2(3)4;1-2/h5-14,21,23H,1-4H3;1H3,(H,3,4);2H2,1H3
inchikey	RWOPEYYORLSXMK-UHFFFAOYSA-N
inchikey	NXDCUUFTABHWEM-UHFFFAOYSA-N
inchikey	RWOPEYYORLSXMK-UHFFFAOYSA-N

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