DOI: 10.14469/hpc/3500 Metadata

Created: 2017-12-24 06:28

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	2MB	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/C17H19B2NO4.C2H4O2.CH5N/c1-14-21-18(16-10-6-4-7-11-16)20(3)19(22-14,24-15(2)23-18)17-12-8-5-9-13-17;1-2(3)4;1-2/h4-13H,1-3H3;1H3,(H,3,4);2H2,1H3
inchi	InChI=1S/C20H28B2N2O6/c1-15-26-21(17-9-6-5-7-10-17)24(4)22(28-15,29-16(2)27-21)18-11-8-12-19(13-18)31-14-20(25)30-33-23(3)32-24/h5-13,19,23H,14H2,1-4H3/t19-/m0/s1
inchi	InChI=1S/C17H19B2NO4.C2H4O2.CH5N/c1-14-21-18(16-10-6-4-7-11-16)20(3)19(22-14,24-15(2)23-18)17-12-8-5-9-13-17;1-2(3)4;1-2/h4-13H,1-3H3;1H3,(H,3,4);2H2,1H3
inchikey	ACOMLKDNRJYTHZ-UHFFFAOYSA-N
inchikey	YXDGDPRUGGSCBJ-IBGZPJMESA-N
inchikey	ACOMLKDNRJYTHZ-UHFFFAOYSA-N

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