DOI: 10.14469/hpc/7346 Metadata

Created: 2020-08-17 16:42

Last modified: 2020-08-27 07:54

Author: Richard Yuze Kong

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Computational coordinates of DFT optimised strucutres (.xyz) and IRC files used in activation strain analysis.

Files

Filename	Size	Type	Description
coordinates.xyz	129KB	chemical/x-xyz
TS-1_IRC.log	1MB	chemical/x-gaussian-log
TS-8_IRC.log	1MB	chemical/x-gaussian-log
TS-S1_IRC.log	1MB	chemical/x-gaussian-log

Member of collection / collaboration

DOI	Description
10.14469/hpc/7325	Chemoselective C–C s-Bond Activation of the Arene Ring of Biphenylene

Subject Keywords

Keyword	Value
inchi	InChI=1S/C29H40N2.Al/c1-18(2)24-13-11-14-25(19(3)4)28(24)30-22(9)17-23(10)31-29-26(20(5)6)15-12-16-27(29)21(7)8;/h11-21H,9H2,1-8,10H3;/q-2;+2/b23-17-;
inchi	InChI=1S/C29H41N2.C12H8.Al/c1-18(2)24-13-11-14-25(19(3)4)28(24)30-22(9)17-23(10)31-29-26(20(5)6)15-12-16-27(29)21(7)8;1-2-6-10-9(5-1)11-7-3-4-8-12(10)11;/h11-21H,1-10H3;1-8H;/q-2;;+2
inchi	InChI=1S/C29H41N2.C12H8.Al/c1-18(2)24-13-11-14-25(19(3)4)28(24)30-22(9)17-23(10)31-29-26(20(5)6)15-12-16-27(29)21(7)8;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h11-21H,1-10H3;1-7,9H;/q-2;;+2
inchi	InChI=1S/C29H40N2.C12H8.Al/c1-18(2)24-13-11-14-25(19(3)4)28(24)30-22(9)17-23(10)31-29-26(20(5)6)15-12-16-27(29)21(7)8;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h11-21H,9H2,1-8,10H3;1-7,9H;/q-2;;+2/b23-17-;;
inchikey	NGCZQVGORBUNAE-PKJXIURQSA-N
inchikey	SFRJLRGHYWNVIP-AHKBEGBGSA-N
inchikey	BFXVFWQAJYZXGX-UHFFFAOYSA-N
inchikey	JJTHLIVUCSHGDR-UHFFFAOYSA-N

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