ArB(OH)2-cyclic-polymer using piperazine, TS eliminating H2O, H-bond to O and free water to pi face, TS (G = -2,776.94148 to beat) G = -2776.927860

DOI: 10.14469/hpc/12444 Metadata

Created: 2023-04-05 08:13

Last modified: 2025-03-03 04:50

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
polymer-12-2-7.gjf 7KB chemical/x-gaussian-input Gaussian input file
polymer-12-2-7.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 313MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/15018 Catalytic amidation: Miscellaneous

Subject Keywords

KeywordValue
Gibbs_Energy -2776.927860
inchi InChI=1S/C22H25B3N2O3.C14H14NO.C7H5O2.C4H10N2.2H2O/c1-4-10-20(11-5-1)23-28-24(21-12-6-2-7-13-21)30-25(29-23,22-14-8-3-9-15-22)27-18-16-26-17-19-27;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6;1-2-6-4-3-5-1;;/h1-15,26-27H,16-19H2;1-10H,11,15H2;1-5H;5-6H,1-4H2;2*1H2
inchikey QOKGEPPRTJAJHR-UHFFFAOYSA-N

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