DOI: 10.14469/hpc/6515 Metadata

Created: 2019-12-20 13:18

Last modified: 2019-12-21 13:16

Author: Nicholas Phillips

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

XYZ coordinate files for fluoroallylation reaction of 2c with carbonyls. Functionals - B3LYP, B3PW91, M06L.

Files

Filename	Size	Type	Description
2c_R_B3LYP.xyz	17KB	chemical/x-xyz
2c_S_B3LYP.xyz	26KB	chemical/x-xyz
2c_B3PW91.xyz	26KB	chemical/x-xyz
2c_M06L.xyz	26KB	chemical/x-xyz

Member of collection / collaboration

DOI	Description
10.14469/hpc/6512	Defluoroalkylation of Vinylic sp3 C–F Bonds of Industrially Relevant Hydrofluoroolefins

Subject Keywords

Keyword	Value
inchi	InChI=1S/C23H35BF3N/c1-14(2)16-10-9-11-17(15(3)4)19(16)28-21(24-12-18(25)20(26)27)22(5,6)13-23(28,7)8/h9-11,14-15H,12-13,24H2,1-8H3
inchi	InChI=1S/C23H35BF3N/c1-14(2)16-10-9-11-17(15(3)4)18(16)28-19(21(5,6)12-22(28,7)8)24-13-23(24,27)20(25)26/h9-11,14-15,19,24H,12-13H2,1-8H3/t19-,23+/m1/s1
inchi	InChI=1S/C23H35BF3N/c1-14(2)16-10-9-11-17(15(3)4)19(16)28-21(24-12-18(25)20(26)27)22(5,6)13-23(28,7)8/h9-11,14-15H,12-13,24H2,1-8H3
inchi	InChI=1S/C23H35BF3N/c1-14(2)16-10-9-11-17(15(3)4)19(16)28-21(24-12-18(25)20(26)27)22(5,6)13-23(28,7)8/h9-11,14-15,21,24H,12-13H2,1-8H3/t21-/m0/s1
inchikey	MKASWRUMXBALEI-UHFFFAOYSA-N
inchikey	LFZWRZHSDAPBGM-NRFANRHFSA-N
inchikey	NCQJKRJZRNSZFD-XXBNENTESA-N

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