Catalytic amidation: Miscellaneous
DOI: 10.14469/hpc/15018 Metadata
Created: 2025-03-02 15:58
Last modified: 2025-04-12 16:38
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculatiobns
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11903 | An exploration of the mechanism of the amidation reaction using ArB(OH)2 catalysts |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/12177 | o-Cl-Ph-B(OH)2-NH2CH2Ph Def2 TZVPP, G = -1194.982592 |
| 10.14469/hpc/12346 | ArB(OH)2-trimer+2 benzylamine, rotamer 1, Def2-TZVPP G =-3105.056214 |
| 10.14469/hpc/12191 | TS7: o-Cl-Ph-B three boron + three benzylamine on B, OMe to OH, G = -3076.090066 ==> -3867.124187 G = -4193.712408 + 3H2O => -4,422.745227 + extra water Def2-TZVPP -4273.884432 |
| 10.14469/hpc/12194 | o-Cl-Ph(OH)2 => trimer, Def2-TZVPP, rotamer, G = -2451.135464 |
| 10.14469/hpc/12209 | TS7: o-Cl-Ph-B(OH)2, two boron + three benzylamine + water, Def2-TZVPP, wB97XD, TS, G = -3481.154706 |
| 10.14469/hpc/12193 | o-Cl-Ph(OH)2 => dimer, Def2-TZVPP, rotamer, G = -1659.582599 (+H2O) = -1,736.053002), +3.6 vs monomer |
| 10.14469/hpc/12212 | TS7: o-Cl-Ph-B(OH)2, three boron + four benzylamine on B, + water, rotamer -4597.6401, Def2-TZVPP, TS G = -4600.826958, Key |
| 10.14469/hpc/11904 | Dimethoxyl-o-Cl-phenylborate, B3LYP+GD3+BJ/Def2-SVPP, OMe => OH G = -867.378739 |
| 10.14469/hpc/11955 | 2B-2amine, Product => -3115.370930 OMe => OH, G = -3076.118882 |
| 10.14469/hpc/11960 | TS3 C-O break, Def2-SVPP, using (OH)B-o-Cl-Ph, benzylamine and benzoic acid, rotamer G = -1997.714351 => -1958.463329 |
| 10.14469/hpc/11964 | Single-B(OH), two-amine TS without methanol -2324.291290 ==> -2324.291785 ==> -2285.047450 |
| 10.14469/hpc/12362 | TS7: o-Cl-Ph-B three boron + two amine, + extra water Def2-TZVPP (rot 1 E = -3947.64983130), rotamer 4, G = -3946.918705 |
| 10.14469/hpc/12348 | ArB(OH)2-trimer+2benzylamine rotamer 4, Def2-TZVPP, G -3105.064683 |
| 10.14469/hpc/12228 | TS7: o-Cl-Ph-B(OH)2, three boron + four benzylamine on B, + water + three NH...O interactions Def2-TZVPP TS, G = -4600.818082 |
| 10.14469/hpc/12118 | TS7: o-Cl-Ph-B three boron + three benzylamine on B, OMe to OH, G = -4,422.745227 |
| 10.14469/hpc/12229 | TS7: o-Cl-Ph-B(OH)2, three boron + four benzylamine on B, + water, rotamer, Def2-TZVPP, TS G = -4600.826958, |
| 10.14469/hpc/12364 | ArB(OH)2-trimer+2benzylamine rotamer 3, Def2-TZVPP G = -3105.063774 |
| 10.14469/hpc/12230 | TS7: o-Cl-Ph-B two boron + 3 amine, no water, rotamer2, Def2-TZVPP, G = -4524.347271 |
| 10.14469/hpc/11978 | Single-B(OH), two-amine TS without methanol -2324.291290 ==> -2324.291785 ==> -2285.047450 |
| 10.14469/hpc/12232 | TS5, o-Cl-Ph-B(OH)2, two boron one amine TZVPP -2828.387051 rotamer 2 with two water TS |
| 10.14469/hpc/12243 | TS7: o-Cl-Ph-B three boron + three benzylamine on B + extra water rotamer 9 liberated - G = -4273.884774 (4273.887120 rotamer 15) |
| 10.14469/hpc/12242 | TS5, o-Cl-Ph-B(OH)2, two boron one amine TZVPP -2828.387051 rotamer 2 with two water, Def2-TZVPP TS G = -2904.851973 ==> -4,426.804082 |
| 10.14469/hpc/12246 | TS7: o-Cl-Ph-B three boron + three benzylamine on B + extra water Def2-TZVPP, rotamer 3 G = -4273.886264 |
| 10.14469/hpc/12247 | TS7: o-Cl-Ph-B two boron + three benzylamine on B + extra water rotamer 10 (pi-facial h-bond) - Def2-TZVPP G = -3482.311705 (-3482.320045) |
| 10.14469/hpc/12249 | TS5, o-Cl-Ph-B(OH)2, two boron one amine TZVPP -2828.387051 rotamer 2 with two water, Def2-TZVPP TS G = -2904.852347 |
| 10.14469/hpc/12250 | TS7: o-Cl-Ph-B three boron + three benzylamine on B + extra water rotamer 9 liberated Def2-TZVPP -G = -4273.884714 |
| 10.14469/hpc/12253 | TS0 zero boron, one amine. G = -1321.740845 |
| 10.14469/hpc/12254 | TS5, o-Cl-Ph-B(OH)2, two boron one amine rotamer 3 with one water, Def2-TZVPP TS G = -2828.381979 (-2828.387051) |
| 10.14469/hpc/12255 | TS7: o-Cl-Ph-B three boron + three benzylamine on B + extra water rotamer 13 => Def2-TZVPP G = -4273.866915 |
| 10.14469/hpc/12400 | ArB(OH)2-trimer+2benzylamine, cyclic, cis, + benzoic acid, Def2-TZVPP, G = -3449.545188, 1 -ve freq |
| 10.14469/hpc/12403 | TS7: o-Cl-Ph-B three boron + two amine, rotamer 2, Def2-TZVPP, (rot 1 G = -3946.920351), G = -3946.918421 |
| 10.14469/hpc/12408 | TS7: o-Cl-Ph-B three boron + two amine, + extra water Def2-TZVPP , rotamer 12, G = -3946.912249 |
| 10.14469/hpc/12376 | TS7: o-Cl-Ph-B three boron + two amine, + extra water Def2-TZVPP (rot 1 =-3946.920351), rotamer 6, G = -3946.913484 |
| 10.14469/hpc/12392 | TS7: o-Cl-Ph-B three boron + two amine, + extra water Def2-TZVPP (rot 1 E = -3947.64983130), rotamer 6 G = -3946.913484 |
| 10.14469/hpc/12413 | TS7: o-Cl-Ph-B three boron + two amine, + extra water Def2-TZVPP rotamer 8, G = -3946.909646 |
| 10.14469/hpc/12405 | White City, reactant complex, 2 benzoic + 1 benzylamine + H2O, G = -1245.275775 |
| 10.14469/hpc/12409 | TS7: o-Cl-Ph-B three boron + two amine, + extra water Def2-TZVPP, rotamer 5, G = -3946.912031 |
| 10.14469/hpc/12410 | TS7: o-Cl-Ph-B three boron + two amine, + extra water Def2-TZVPP rotamer 10 (pi-facial),G = -3946.909963 |
| 10.14469/hpc/12406 | Amidation reactant as complex of 2 benzoic acid + benzylamine + water, G = -1245.281239 |
| 10.14469/hpc/12414 | TS7: o-Cl-Ph-B three boron + two amine, + extra water Def2-TZVPP rotamer 7, G = -3946.913623 |
| 10.14469/hpc/12415 | TS7: o-Cl-Ph-B three boron + two amine, + extra water Def2-TZVPP rotamer 11 G = -3946.912220 |
| 10.14469/hpc/12425 | ArB(OH)2-cyclic-trimer+benzoic+amine-ts, no H2O, Def2-TZVPP, TS with eliminating H2O to OB, Cl rotamer with H...Cl, G = -4197.414589 |
| 10.14469/hpc/12419 | WC TS as complex of 2 acid + amine + water, 2D Scan => TS G = -1243.806428 |
| 10.14469/hpc/12421 | WC TS as complex of 2 acid + amine + water, 2D Scan => TS for PT from N to O, G = -1243.806428, IRC |
| 10.14469/hpc/12427 | TS7: o-Cl-Ph-B three boron + three benzylamine on B + extra water rotamer 7 liberated Def2-TZVPP, G = -4273.884675 |
| 10.14469/hpc/12431 | Amidation reactant as fully separated complex of benzoic acid dimer + benzylamine + water, (G = -1245.281239 for reactant complex) G = -1245.316994 |
| 10.14469/hpc/12422 | TS7: o-Cl-Ph-B three boron + three benzylamine on B + extra water rotamer 14 (pi-facial H-bond added to rotamer 1) Def2-TZVPP G = -4273.887650 (-4273.887650 rotamer 15) |
| 10.14469/hpc/11986 | TS5, o-Cl-Ph-B(OH) two boron new TS new aryl rotamers G =-2788.745343 ==> B-O bond G = -2749.496949 |
| 10.14469/hpc/12258 | TS7: o-Cl-Ph-B three boron + three benzylamine on B + extra water Def2-TZVPP, rotamer 3 G = -4273.886264 |
| 10.14469/hpc/12428 | TS7: o-Cl-Ph-B two boron + three benzylamine on B + extra water rotamer 10 (pi-facial h-bond), Def2-TZVPP E = -3483.0978 TS G = -3482.308959, 2 -ve |
| 10.14469/hpc/12432 | Amidation reactant as partially separated complex of benzoic acid dimer + benzylamine + water (G=-1245.281239 for reactant complex) |
| 10.14469/hpc/12259 | TS7: o-Cl-Ph-B three boron + three benzylamine on B + extra water rotamer 11, Def2-TZVPP G = -4273.884978 |
| 10.14469/hpc/12260 | TS7: o-Cl-Ph-B three boron + three benzylamine on B + extra water-4270.9324 rotamer 17 pi-facial bond added Def2-TZVPP G = -4273.885095 |
| 10.14469/hpc/12426 | ArB(OH)2-cyclic-trimer+benzoic+amine-ts, no H2O, Def2-TZVPP, TS with eliminating H2O, H-bond to O,Cl rotamer with H...Cl, G = -4197.414040 |
| 10.14469/hpc/12000 | TS5, o-Cl-Ph-B(OH) two boron new TS new aryl rotamers G =-2788.745343 ==> -2749.497049 benzyl/BOH l rotamer G =-2749.493269 |
| 10.14469/hpc/12001 | TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 => OH rotamer,G = -3076.085776 |
| 10.14469/hpc/12444 | 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 |
| 10.14469/hpc/12005 | TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 => o-Cl rotamer to HOB H-bond? ==> -3076.086123 |
| 10.14469/hpc/12020 | SingleB-oCl-OH-TS3-WithAmine, Def2-TZVPPG = -2363.791359 |
| 10.14469/hpc/12441 | TS7: o-Cl-Ph-B three boron + two amine, + extra water Def2-TZVPP, rotamer 5, G = -3946.912057 |
| 10.14469/hpc/12008 | TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 => o-Cl rotamer to HOB H-bond? ==> -3076.086123 => Benzyl rotamer -3076.089033 => benzyl rotamer G = -3076.090066 |
| 10.14469/hpc/12013 | TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 => + extra water rotamer 1 G = -3152.442586 => -3152.443029 |
| 10.14469/hpc/12016 | TS3 C-O break, Def2-SVPP, using (OH)B-o-Cl-Ph, benzylamine and benzoic acid, rotamer G = -1997.714351 => -1958.463329 + 1 extra water rotamer => -2034.815649 |
| 10.14469/hpc/11988 | TI7: o-Cl-Ph-(OH)2 two boron G = -2788.768493 + second benzylamine on B, G = -3115.355167 => -3076.104530 |
| 10.14469/hpc/12002 | TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 => Def2-TZVPP G = -3078.891478 |
| 10.14469/hpc/12006 | TS3 C-O break, Def2-SVPP, using B-o-Cl-Ph, benzylamine and benzoic acid, rotamer G = -1997.714351 => Boron removal G = -1167.433797 |
| 10.14469/hpc/12437 | TS7: o-Cl-Ph-B three boron + three benzylamine on B + extra water Def2-TZVPP, rotamer 5 G = -4273.872876 |
| 10.14469/hpc/12440 | ArB(OH)2-cyclic-trimer+benzoic+amine-ts + H2O, Def2-TZVPP, TS with eliminating H2O, H-bond to O and free water to BOB, G = -4273.880906 |
| 10.14469/hpc/12009 | TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 => + extra water rotamer 1 G = -3152.442586 => Benzyl rotamers G = -3152.440292 |
| 10.14469/hpc/12014 | TS3 C-O break, Def2-SVPP, using (OH)B-o-Cl-Ph, benzylamine and benzoic acid, rotamer G = -1997.714351 => -1958.463329 + 1 extra water -2034.816636 == -3,228.764047 |
| 10.14469/hpc/12017 | White City TS, C-O cleavage, no boron, G = -1167.438205 + 1 extra water -1243.785961 = -3,228.767838 |
| 10.14469/hpc/12021 | BOB cycle, o-Cl-Ph-B and benzoic acid, TS4 @B3LYP+GD3+BJ, Def2-SVPP, benzylamine, G = -2673.143971 + extra water G = -2749.494753 |
| 10.14469/hpc/12443 | ArB(OH)2-cyclic-trimer+benzoic+4-amine + H2O, TS, dev2-TZVPP, G = -4600.833865 |
| 10.14469/hpc/12003 | White City TS, C-O cleavage, no boron, G = -1167.438205 |
| 10.14469/hpc/12010 | White City TS3, C-O cleavage, no boron, G = -1167.438205, IRC |
| 10.14469/hpc/12015 | TS5, o-Cl-Ph-B(OH) two boron new TS new aryl rotamers G =-2788.745343 ==> -2749.497049 => 1 extra water -2825.849312 => -2825.850035 |
| 10.14469/hpc/12018 | TS5, o-Cl-Ph-B(OH) two boron new TS new aryl rotamers G =-2788.745343 ==> -2749.497049 => 1 extra water G = -2825.850035 |
| 10.14469/hpc/12032 | TS7: o-Cl-Ph-B three boron + second benzylamine on B, OMe to OH, G = -3076.090066 ==> -3867.124187 |
| 10.14469/hpc/12446 | TS7: o-Cl-Ph-B three boron + two amine, rotamer 3, Def2-TZVPP,( G = -3946.920351) G = -3946.915607 |
| 10.14469/hpc/11985 | TS5, o-Cl-Ph-B(OH) two boron new TS new aryl rotamers G =-2788.745343 ==> -2749.497049 |
| 10.14469/hpc/12007 | TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 => o-Cl rotamer to HOB H-bond? ==> -3076.086123 => Benzyl rotamer -3076.089033 |
| 10.14469/hpc/12019 | TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 => + extra water rotamer 1 G = -3152.442586 ==> G = -3152.443029 IRC |
| 10.14469/hpc/12445 | ArB(OH)2-cyclic-trimer+benzoic+amine-ts + H2O, Def2-TZVPP, TS with eliminating H2O, H-bond to O, Cl Rotamer, TS G = -4273.879909 |
| 10.14469/hpc/12011 | TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 => + extra water rotamer 1 G = -3152.442586 => Benzyl rotamers G = -3152.440292 |
| 10.14469/hpc/12012 | TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 => + extra water rotamer 1 G = -3152.442586 ==> G = -3152.443029 |
| 10.14469/hpc/12452 | TS7: o-Cl-Ph-B three boron + two amine, rotamer 3, Def2-TZVPP, G = -3946.914799 (rot 1 G = -3946.920351) |
| 10.14469/hpc/12471 | TS7: o-Cl-Ph-B three boron + three benzylamine on B no H2O, BOH pi-facial, - Def2-TZVPP E = -4198.2689 ( E = -4198.273549, G=-4197.4201792) rotamer 23 G = -4197.416426 |
| 10.14469/hpc/12475 | TS7: o-Cl-Ph-B three boron + three benzylamine on B no H2O, - Def2-TZVPP E = -4198.2699, (E = -4198.273549, G=-4197.4201792) rotamer 22 G = -4197.418716 |
| 10.14469/hpc/12451 | TS7: o-Cl-Ph-B three boron + three benzylamine on B no H2O, reactant for KIE, dispersion complex, G = -4197.440015 |
| 10.14469/hpc/12478 | TS7: o-Cl-Ph-B three boron + three benzylamine on B no H2O, BOH pi-facial, - Def2-TZVPP E = -4198.2658, G = -4197.415945 ( E = -4198.273549, G=-4197.4201792) rotamer 24 |
| 10.14469/hpc/12479 | ArB(OH)2-cyclic-trimer+benzoic+amine + H2O-ts rotamer 1 with eliminating H pi-facial, Def2-TZVPP, TS, G = -4273.882242 |
| 10.14469/hpc/12488 | TS7: o-Cl-Ph-B three boron + three benzylamine on B no H2O, - Def2-TZVPP G = -4197.412633, (G=-4197.4201792) rotamer 21 |
| 10.14469/hpc/12318 | o-Cl-Phenylboric acid + Benzylamine complex, G = -1194.982599, DG = 5.1 (-1,194.990729 separate) |
| 10.14469/hpc/11757 | BOB cycle, o-Cl-Ph-B and benzoic acid, TS4 @B3LYP+GD3+BJ, Def2-SVPP, benzylamine, G = -2673.143971 |
| 10.14469/hpc/12312 | TS7: o-Cl-Ph-B three boron + three benzylamine on B + extra water rotamer 13 => Def2-TZVPPG = -4273.866915 |
| 10.14469/hpc/12467 | ArB(OH)2-cyclic-trimer+benzoic+4-amine, no H2O, TS, dev2-TZVPP, G = -4524.367080/-4,600.837483, DG = 36.5 ( -4600.833865, DG = 38.8) |
| 10.14469/hpc/12186 | water trimer B3LYP+GD3+BG/Def2-SVPP, DCM, ⅓ G = -76.34489 ==> Def2 TZVPP |
| 10.14469/hpc/12345 | two o-Cl-Phenylboric acid + two Benzylamine complex, Def2-TZVPP, G = -2313.491566 =-2,389.961969 (Reactant -2,389.981458) |
| 10.14469/hpc/12189 | TS7: o-Cl-Ph-B two boron + 3 amine, no water, opt G = -3402.669012 ==> -4,422.736297 |
| 10.14469/hpc/12190 | TS7: o-Cl-Ph-B two boron + 3 amine, no water, rotamer2, E = -3403.4365, G = -3402.669547 |
| 10.14469/hpc/12195 | o-Cl-Ph(OH)2 => trimer, Def2-TZVPP, G = -2451.135468 |
| 10.14469/hpc/12196 | PhB(OH)2-NH2NBz+2H2O Def2-TZVPP, G = -1347.909141 |
| 10.14469/hpc/12197 | NH2NBz+ Methoxide, Def2-TZVPP, G = -442.201010 |
| 10.14469/hpc/12198 | PhB(OH)2-NH2NBz+ Methoxide, Def2-TZVPP, G = -1310.248501 |
| 10.14469/hpc/12203 | o-Cl-Ph(OH)2 => trimer, Def2-TZVPP, G = -2451.135468 rotamer -2451.135478 |
| 10.14469/hpc/12204 | TS7: o-Cl-Ph-B(OH)2, two boron + three benzylamine + water, Def2-TZVPP, G = -3482.320045 |
| 10.14469/hpc/12072 | White City TS, C-O cleavage, no boron, G = -1167.438205 + 1 extra water -1243.785961 = -3,228.767838 ==> TZVPPG = -1245.272441 |
| 10.14469/hpc/12192 | TS7: o-Cl-Ph-B(OH)2, three boron + four benzylamine on B, rotamer -4597.6401, G = -4596.619270 (+2H2O = -4,749.307816) |
| 10.14469/hpc/12074 | TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 => + extra water => extra boron G = -3943.480528 = -4,096.169074 |
| 10.14469/hpc/12080 | Benzoic acid + benzylamine as complex supermolecule, B3LYP+GD3+BJ, DCM, G = -747.031721 ==> TZVPP G = -747.911749 |
| 10.14469/hpc/11913 | TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 |
| 10.14469/hpc/11914 | 8: o-Cl-Ph-B two boron, + benzylamine on B, -3,462.148423 => OMe to OH -2329.084874 |
| 10.14469/hpc/12217 | TS7: o-Cl-Ph-B(OH)2, three boron + three amine + water wB97XD/Def2-TZVPP, TS G = -4272.552994 |
| 10.14469/hpc/12344 | two o-Cl-Phenylboric acid + two Benzylamine complex, Def2-TZVPP, C2 symmetry, G = -2313.502651 = -2,389.973054 DG = 5.3 (Reactant -2,389.981458) |
| 10.14469/hpc/12347 | BOB cycle, o-Cl-Ph-B and benzoic acid, TS4 @BwB97XD, benzylamine, + extra water Def2-TZVPP, G = -2751.080785 |
| 10.14469/hpc/12227 | TS7: o-Cl-Ph-B three boron + three benzylamine on B, + extra water, Def2-TZVPP, KEY, G = -4273.874903 (G = -4273.884432) |
| 10.14469/hpc/12236 | TS7: o-Cl-Ph-B three boron + three benzylamine on B + extra water Def2-TZVPP rotamer 4, G = -4273.884335 (-4273.884432) |
| 10.14469/hpc/12256 | TS7: o-Cl-Ph-B three boron + three benzylamine on B + extra water rotamer 9 liberated -4270.9324 ==> Def2-TZVPP TS G = -4273.884894 |
| 10.14469/hpc/12433 | TS7: o-Cl-Ph-B three boron + three benzylamine on B + extra water rotamer 14 (pi-facial H-bond added to rotamer 1) Def2-TZVPP, G = -4273.887707 |
| 10.14469/hpc/12309 | TS7: o-Cl-Ph-B three boron + three benzylamine on B + extra water rotamer 16, added pi-facial bond ==> Def2-TZVPP G = -4273.885190 |
| 10.14469/hpc/12453 | ArB(OH)2-cyclic-trimer+benzoic+amine-ts + H2O, Def2-TZVPP, TS with eliminating H2O, H-bond to O and free water to BO, Cl rotamer with H...Cl, G = -4273.875445 |
| 10.14469/hpc/12178 | TS7: o-Cl-Ph-B three boron + three benzylamine on B, OMe to OH, G = -3076.090066 ==> -3867.124187 G = -4193.712408 + 3H2O => -4,422.745227 + extra water -4270.057975 |
| 10.14469/hpc/12183 | TS7: o-Cl-Ph-B three boron + three benzylamine on B, OMe to OH, G = -3076.090066 ==> -3867.124187 G = -4193.712408 + 3H2O => -4,422.745227 + extra water IRC |