DOI: 10.14469/hpc/3499 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	3KB	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/C18H24B2N2O4.C2H4O2/c1-15(23)24-20(17-13-9-6-10-14-17)22(4)19(2)25-18(21-3,26-20)16-11-7-5-8-12-16;1-2(3)4/h5-14H,21H2,1-4H3;1H3,(H,3,4)/t18-;/m1./s1
inchi	InChI=1S/C20H28B2N2O6/c1-16(25)26-22(19-14-10-7-11-15-19)24(5)21(3)29-20(18-12-8-6-9-13-18)23(4)31-27-17(2)28-32-30(20)22/h6-15,23H,1-5H3/t20-/m1/s1
inchi	InChI=1S/C18H24B2N2O4.C2H4O2/c1-15(23)24-20(17-13-9-6-10-14-17)22(4)19(2)25-18(21-3,26-20)16-11-7-5-8-12-16;1-2(3)4/h5-14H,21H2,1-4H3;1H3,(H,3,4)/t18-;/m1./s1
inchikey	HMMRNKASOOQAPH-GMUIIQOCSA-N
inchikey	XFUMWRXHWBZVHE-HXUWFJFHSA-N
inchikey	HMMRNKASOOQAPH-GMUIIQOCSA-N

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