7-methyl-2-phenyl-1,2-dihydro-[1,3,2]diazaborolo[1,5-a]pyridine

DOI: 10.14469/hpc/3717 Metadata

Created: 2018-02-23 17:08

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 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 549KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 15MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'
chemdraw.cdxml 10KB chemical/x-cdxml Chemdraw representation

Member of collection / collaboration

DOIDescription
10.14469/hpc/3710 11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method. Not included

Subject Keywords

KeywordValue
inchi InChI=1S/C13H13BN2/c1-11-6-5-9-13-10-15(14-16(11)13)12-7-3-2-4-8-12/h2-10,14H,1H3
inchi InChI=1S/C13H19BN2/c1-11-6-5-9-13-10-15(14-16(11)13)12-7-3-2-4-8-12/h5-6,9-10,12,14H,2-4,7-8H2,1H3
inchi InChI=1S/C13H13BN2/c1-11-6-5-9-13-10-15(14-16(11)13)12-7-3-2-4-8-12/h2-10,14H,1H3
inchikey TZZRLYMIJYZMIL-UHFFFAOYSA-N
inchikey NWRBEOYSWAYTPH-UHFFFAOYSA-N

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