;javascript:handle_jmol('10.14469/ch/195108',%20';background%20image%20%E2%80%9Dblank.jpg%E2%80%9D;frame 45;')){kind=link}
;javascript:handle_jmol('10.14469/hpc/752',%20';background%20image%20%E2%80%9Dblank.jpg%E2%80%9D;frame 2;')){kind=link}
-429.157504 -429.156715, bk8p,cdr4 (No PT)
;javascript:handle_jmol('10.14469/ch/195117',%20';background%20image%20%E2%80%9Dblank.jpg%E2%80%9D;frame 9;')){kind=link}
;javascript:handle_jmol('10.14469/ch/195103',%20';background%20image%20%E2%80%9Dblank.jpg%E2%80%9D;frame 19;')){kind=link}
;javascript:handle_jmol('10.14469/ch/195107',%20';background%20image%20%E2%80%9Dblank.jpg%E2%80%9D;frame 24;')){kind=link}
-484.546603, bks5,cdr9 (no PT)
;javascript:handle_jmol('10.14469/ch/195111',%20';background%20image%20%E2%80%9Dblank.jpg%E2%80%9D;frame 98;')){kind=link}
;javascript:handle_jmol('10.14469/ch/195101',%20';background%20image%20%E2%80%9Dblank.jpg%E2%80%9D;frame 25;')){kind=link}
;javascript:handle_jmol('10.14469/hpc/953',%20';background%20image%20%E2%80%9Dblank.jpg%E2%80%9D;frame 2;')){kind=link}
-539.927532/no PT cds4,cds5
;javascript:handle_jmol('10.14469/ch/195241',%20';background%20image%20%E2%80%9Dblank.jpg%E2%80%9D;frame 2;')){kind=link}
;javascript:handle_jmol('10.14469/ch/191935',%20';background%20image%20%E2%80%9Dblank.jpg%E2%80%9D;frame 27;')){kind=link}
;javascript:handle_jmol('10.14469/hpc/751',%20';background%20image%20%E2%80%9Dblank.jpg%E2%80%9D;frame 3;')){kind=link}
-539.927532/no PT cds4,cds5
;javascript:handle_jmol('10.14469/ch/191964',%20';background%20image%20%E2%80%9Dblank.jpg%E2%80%9D;frame 47;')){kind=link}
;javascript:handle_jmol('10.14469/ch/191969',%20';background%20image%20%E2%80%9Dblank.jpg%E2%80%9D;frame 2;')){kind=link}
bmcg
| FAIR Data table.a Computed relative reaction activation free energies for amidations of carboxylic acids using single-boron catalysts. | |||||
|---|---|---|---|---|---|
| System | ΔG‡298 | ΔG298 (reactant) | IRC | ||
| Catalysts with one boron | |||||
| | |||||
| R1=R3=R4=Me,R2=H,R5=Me | 43.4 (34.2) -429.103047, bksx,cdr3 | -429.172149, bkx3 (PT) -429.157504 -429.156715, bk8p,cdr4 (No PT) | Animate, bkx8 | ||
| R2=H,R3=NHMe,R1=R4=R5=Me | 38.3 (37.4) -484.486989, bksz,cdr7 | -484.548035, bks3,cdsc (PT) -484.546603, bks5,cdr9 (no PT) | Animate, bk8q | ||
| R1=R5=Me,R2=H;R3=R4=NHMe | 39.2 (39.2) -539.864983,bks2,cdsg | -539.922922/PT cdsj -539.927532/no PT cds4,cds5 | Animate, bk8r | ||
| | |||||
| R2=H,R3=NHMe,R1=R4=R5=Me + 1PT | 33.4 -484.494857 bc3v | -484.548035, bks3,cdsc | Animate, bkx9 | ||
| R1=R5=Me,R2=H;R3=R4=NHMe + 1PT | 31.8-539.876818, bkx4 | -539.922922/PT cdsj -539.927532/no PT cds4,cds5 | Animate, bk9f | ||
| | |||||
| 2PT | 36.1 -580.353733, bdqg | -580.411324, bks4 | Animate, cdst bmcg | ||
| aClick on any energy to load a 3D-coordinate for a B3LYP+D3/Def2-TZVPP/SCRF=dichloromethane model. bThe FAIR data for this table is referenced as https://doi.org/cds2 | |||||