3a-4 in methanol, with three methanols as proton transfer agents, Sn2 reaction, reactant, wB97XD/Def2-TZVPP, G = -982.463213

DOI: 10.14469/hpc/12210 Metadata

Created: 2023-01-18 20:24

Last modified: 2023-01-31 09:16

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
3a-4-3.gjf 3KB chemical/x-gaussian-input Gaussian input file
3a-4-3.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 46MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 6KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11474 General Synthesis of 3-Azabicyclo[3.1.1]heptanes and Evaluation of Their Properties as Saturated Isosteres

Subject Keywords

KeywordValue
Gibbs_Energy -982.463213
inchi InChI=1S/C13H17NO.3CH4O/c14-8-13(11-4-2-1-3-5-11)6-12(7-13)9-15-10-12;3*1-2/h1-5H,6-10,14H2;3*2H,1H3
inchi InChI=1S/C16H29NO4/c1-18-22-19(2)23-20(3)24-21-12-15(13-21)9-16(10-15,11-17)14-7-5-4-6-8-14/h4-8H,9-13,17H2,1-3H3
inchi InChI=1S/C13H17NO.3CH4O/c14-8-13(11-4-2-1-3-5-11)6-12(7-13)9-15-10-12;3*1-2/h1-5H,6-10,14H2;3*2H,1H3
inchikey HNAADYKTJDZPAO-UHFFFAOYSA-N
inchikey ZWTGGPPCBOFPNX-UHFFFAOYSA-N

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