3a-4 in thf with Li(thf)2.amine with proton transfer involving extra amine, IRC for TS4 (sn2), wB97XD/Def2-SVPP, G = -1297.155179.

DOI: 10.14469/hpc/11475 Metadata

Created: 2022-10-19 11:42

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-4-2(2)-12-3-8.gjf 4KB chemical/x-gaussian-input Gaussian input file
3a-4-2(2)-12-3-8.log 3MB chemical/x-gaussian-log Gaussian log file
3a-4.fchk 12MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 9KB 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
inchi InChI=1S/C13H17NO.2C4H8O.CH5N.CH4N.Li/c14-8-13(11-4-2-1-3-5-11)6-12(7-13)9-15-10-12;2*1-2-4-5-3-1;2*1-2;/h1-5H,6-10,14H2;2*1-4H2;2H2,1H3;2H,1H3;/q;;;;-1;+1
inchi InChI=1S/C13H17NO.2C4H8O.CH5N.CH4N.Li/c1-12(10-15)7-13(8-12,9-14)11-5-3-2-4-6-11;2*1-2-4-5-3-1;2*1-2;/h2-6H,1,7-10,14H2;2*1-4H2;2H2,1H3;2H,1H3;/q;;;;-1;+1/t12-,13+;;;;;
inchi InChI=1S/C13H17NO.2C4H8O.CH5N.CH4N.Li/c14-8-13(11-4-2-1-3-5-11)6-12(7-13)9-15-10-12;2*1-2-4-5-3-1;2*1-2;/h1-5H,6-10,14H2;2*1-4H2;2H2,1H3;2H,1H3;/q;;;;-1;+1
inchikey OTQCALLUQQXRAX-UHFFFAOYSA-N
inchikey DDZDFWVUDLMQTG-PPILHPPKSA-N
inchikey OTQCALLUQQXRAX-UHFFFAOYSA-N

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