Computational catalysis: mechanistic reality checks.
DOI: 10.14469/hpc/4462 Metadata
Created: 2018-06-13 07:13
Last modified: 2021-04-21 10:02
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Seminar presented at the University of Durham, July 5th, 2017.
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| Filename | Size | Type | Description |
|---|---|---|---|
| index.html | 11KB | text/html | Root document, V1 |
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| DOI | Description |
|---|---|
| 10.14469/hpc/4459 | B-O-B bridge, Reactant 1st cycle -987.151206 (0.0) 10.14469/hpc/1910 PT => zwitterion -987.149010 |
| 10.14469/hpc/4481 | BOB cycle, TS5 for catalyst regeneration O-B, amine on amide IRC => TI4 (non-ionic) -1083.015728 |
| 10.14469/hpc/4453 | BOB cycle, TS3 for catalyst regeneration O-B, amine on amide freq -1083.004664 |
| 10.14469/hpc/4373 | BOB cycle, TS2 with MeNH2 for atom balance cartesian -1082.972113 |
| 10.14469/hpc/4503 | BOB cycle, TS2 (TS4, Fig 9) with MeNH2 for atom balance cartesian , no B-O cleavage => 1082.978943 |
| 10.14469/hpc/4546 | B-O-B system., TS4, Gibbs -1082.980914 |
| 10.14469/hpc/4548 | TS2 + amine on acid -1082.974577 |
| 10.14469/hpc/4562 | BNB cycle, TS5 for catalyst regeneration O-B, amine on amide -1102.376151 |
| 10.14469/hpc/4566 | BNB Cycle. Product 1st cycle + MeNH2 -1083.017918 (0.0) 10.14469/hpc/1955, unbound amide => reactant of 2nd cycle -1102.387948 |
| 10.14469/hpc/4567 | Reactant 1st cycle -987.151206 (0.0) 10.14469/hpc/1910 + additional amine => Ph-B -1466.540018 |
| 10.14469/hpc/4451 | BOB cycle, TS3 for catalyst regeneration O-B, amine on acid freq -1082.997352, 15.8 lower than TS2, +8.7 above reactant |
| 10.14469/hpc/4509 | B-O-B system. TS2 using MeNH2 as carrier instead of MeCO2H, no B-O cleavage TS -1082.976160 (-2.54 lower than TS4) IRC |
| 10.14469/hpc/4512 | B-O-B system. TS4' using MeNH2 as carrier instead of MeCO2H, B-O cleavage RP, lower than -1082.976160 TS, cartesian -1082.979733 |
| 10.14469/hpc/4514 | BOB cycle, TS7 for catalyst regeneration O-B formation, final closure -1083.013174 IRC, open form with dissociated water -1083.014387 |
| 10.14469/hpc/4515 | BOB cycle, TS2 (TS4, Fig 9) with MeNH2 for atom balance, cartesian, -1082.972113, amine on amide, B-O cleavage, TS again, cartesian -1082.980915 |
| 10.14469/hpc/4519 | BOB cycle, TS3 for catalyst regeneration O-B, amine on OH => zwitterionic product of O-B formation, B-Ph -1466.576720 |
| 10.14469/hpc/4521 | TS2 PT -987.115233 (+22.6) 10.14469/hpc/1877 + amine on NH freq |
| 10.14469/hpc/4550 | BOB cycle, TS5 for catalyst regeneration O-B, amine on amide IRC => TI4 (non-ionic) , TS for loss of water -1083.007681 IRC |
| 10.14469/hpc/4552 | BNB cycle, TS2,Fig 13 with MeNH2 for atom balance -1102.355209 |
| 10.14469/hpc/4555 | B-O-B system. TS4' using MeNH2 as carrier instead of MeCO2H, B-O cleavage RP, lower than -1082.976160 TS, cartesian -1082.979733 IRC |
| 10.14469/hpc/4556 | BNB cycle, TI1,Fig 13 with MeNH2 for atom balance, isomer 1 -1102.384306 |
| 10.14469/hpc/4559 | BNB cycle, TI1,Fig 13 with MeNH2 for atom balance, isomer 3 -1102.385276 |
| 10.14469/hpc/4560 | BNB cycle, Ionic intermediate, Fig 13, with MeNH2 for atom balance -1102.410792 -14.9 |
| 10.14469/hpc/4460 | BOB cycle, TS5 for catalyst regeneration O-B, amine on acid IRC |
| 10.14469/hpc/4516 | BOB cycle, TS2 (TS4, Fig 9)with MeNH2 for atom balance cartesian , no B-O cleavage -> -1082.978943 IRC |
| 10.14469/hpc/4522 | BOB cycle, TS5 for catalyst regeneration O-B, amine on amide IRC => TI4 (non-ionic) , TS for loss of water -1083.007681 |
| 10.14469/hpc/4568 | BOB cycle, TS2 (TS4, Fig 9)with MeNH2 for atom balance cartesia,-1082.972113, amine on amide, B-O cleavage, TS again, cartesian -1082.980915, Ph-B -1466.513759 |
| 10.14469/hpc/4457 | OB cycle, TS5 for catalyst regeneration O-B, amine on amide IRC |
| 10.14469/hpc/4461 | BOB cycle, TS3 for catalyst regeneration O-B, amine on OH, ionic intermediate -1083.028459 |
| 10.14469/hpc/4463 | BOB cycle, TS3 for catalyst regeneration O-B, amine on OH, ionic intermediate => TS -1083.027406 |
| 10.14469/hpc/4490 | B-O-B system. TS2 using MeNH2 as carrier instead of MeCO2H, no B-O cleavage TS -1082.976160 (-2.54 lower than TS4) |
| 10.14469/hpc/4493 | Reactant 1st cycle -987.151206 (0.0) 10.14469/hpc/1910 + additional amine => -1083.013169 |
| 10.14469/hpc/4501 | BOB cycle, TS7 for catalyst regeneration O-B formation, final closure -1083.013174 IRC |
| 10.14469/hpc/4458 | B-N-B bridge, Reactant 1st cycle -1006.518289 (+4.7) 10.14469/hpc/3181 PT => zwitterion -1006.516453 |
| 10.14469/hpc/4452 | BOB cycle, TS3 for catalyst regeneration O-B, amine on OH => Ionic Intermediate -1083.041324 |
| 10.14469/hpc/4466 | Product -987.150773 (+0.3) 10.14469/hpc/1899 unbound amide -987.153713 |
| 10.14469/hpc/4467 | BOB cycle, TS7 for catalyst regeneration O-B formation, final closure -1083.013174 |
| 10.14469/hpc/4468 | Gaussian - AX3 80px (G16 a03) Product 1st cycle + MeNH2 -1083.017918 (0.0) 10.14469/hpc/1955, unbound amide => reactant of 2nd cycle -1083.020284 |
| 10.14469/hpc/4480 | TS3 C-O cleavage -987.113941(+23.4) 10.14469/hpc/1916 IRC 10.14469/hpc/1948 and 10.14469/hpc/3291 |
| 10.14469/hpc/4492 | B-O-B system. TS0 using MeNH2 as carrier instead of MeCO2H, B-O cleavage TS -1082.998307 |
| 10.14469/hpc/4494 | B-O-B system. TS0 using MeNH2 as carrier instead of MeCO2H,no B-O cleavage TS -1082.990766 |
| 10.14469/hpc/4502 | B-O-B system. TS0 using MeNH2 as carrier instead of MeCO2H, B-O cleavage TS -1082.998307 IRC |
| 10.14469/hpc/4551 | B-O-B system., TS4, -1082.980915 IRC |
| 10.14469/hpc/4553 | BNB cycle, TI1,Fig 13 with MeNH2 for atom balance, isomer 2 -1102.386998 |
| 10.14469/hpc/4557 | BNB cycle, TS1,Fig 13, PT, with MeNH2 for atom balance -1102.364028 |
| 10.14469/hpc/4561 | BNB, Product + MeNH2 + unbound amide -1102.398759 |
| 10.14469/hpc/4464 | Product + MeNH2 -1083.011253 (0.0) 10.14469/hpc/1954, unbound amide -1083.017643 |
| 10.14469/hpc/4523 | TS2 PT -987.115233 (+22.6) 10.14469/hpc/1877 + amine on NH -1082.990382 |
| 10.14469/hpc/8101 | TS2 PT -987.115233 (+22.6) 10.14469/hpc/1877 + amine on NH -1082.990382 IRC |