C2 synthesis, Me4N(+)F(-) + TMS RP Si-C stretch

DOI: 10.14469/hpc/5612 Metadata

Created: 2019-05-09 13:36

Last modified: 2019-05-09 14:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 10KB chemical/x-gaussian-input Gaussian input file
gaussian.log 13MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 22MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 5KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/5610 Double, triple or quadruple? Does a room-temperature chemical synthesis of C2 resolve the nature of the bond?

Subject Keywords

KeywordValue
inchi InChI=1S/C6H5.C4H12N.C3H9FSi.C2I.BF4/c1-2-4-6-5-3-1;2*1-5(2,3)4;1-2-3;2-1(3,4)5/h1-5H;1-4H3;1-3H3;;
inchi InChI=1S/C15H27BF5INSi/c1-23(2)12-25-21(26-13-23)24(3,4,5)11-10-22-14-8-6-7-9-15(14)27-19-16(17,18)20-27/h6-9,22H,12-13H2,1-5H3
inchi InChI=1S/C6H5.C4H12N.C3H9FSi.C2I.BF4/c1-2-4-6-5-3-1;2*1-5(2,3)4;1-2-3;2-1(3,4)5/h1-5H;1-4H3;1-3H3;;
inchikey AMOYTYAXSMFIBJ-UHFFFAOYSA-N
inchikey OEFKJGSLIPKETR-UHFFFAOYSA-N
inchikey AMOYTYAXSMFIBJ-UHFFFAOYSA-N

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