Pre-mechanism for the Swern Oxidation: formation of chlorosulfonium chloride.
DOI: 10.14469/hpc/13151 Metadata
Created: 2023-08-25 06:41
Last modified: 2023-09-05 08:45
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/13159 | DMSO + oxalyl chloride, TS3 for CO2/CO elimination , S-inv, G = -1699.572121 ==> Def2-TZVPP, G = -1700.501179, IRC |
| 10.14469/hpc/13162 | DMSO + oxalyl chloride, TS1 for addn/elim of sulfoxide, G = -1699.559436 Def2-TZVPP, G = -1700.487258 IRC |
| 10.14469/hpc/13163 | DMSO + oxalyl chloride, TS2 for pseudorotation to convert eq Cl to ax Cl, G = -1699.544684 ==> Def2-TZVPP, G = -1700.477737 IRC |
| 10.14469/hpc/13165 | DMSO + oxalyl chloride, TS2 for pseudorotation to convert eq Cl to ax Cl, Def2-TZVPP, G = -1700.477737 ==> oxalyl rotamer G = -1700.476097 IRC |
| 10.14469/hpc/13166 | DMSO + oxalyl chloride, TS2 for pseudorotation to convert eq Cl to ax Cl, Def2-TZVPP, G = -1700.477737 ==> oxalyl rotamer G = -1700.476097 IRC, phase(4,16) |
| 10.14469/hpc/13126 | DMSO + oxalyl chloride, TS3 for CO2/CO elimination , G =-1699.564183, IRC |
| 10.14469/hpc/13127 | DMSO + oxalyl chloride, TS3 for CO2/CO elimination , G = -1699.564183 |
| 10.14469/hpc/13128 | DMSO + oxalyl chloride, TS3 for CO2/CO elimination , S-inv, G = -1699.572121 |
| 10.14469/hpc/13129 | DMSO + oxalyl chloride, TS3 for CO2/CO elimination , S-inv, G = -1699.572121, IRC |
| 10.14469/hpc/13130 | DMSO + oxalyl chloride, TS3 for addn/elim of sulfoxide, G = -1699.559436 |
| 10.14469/hpc/13131 | DMSO + oxalyl chloride, TS1 for addn/elim of sulfoxide, G = -1699.559436, IRC |
| 10.14469/hpc/13152 | DMSO + oxalyl chloride, TS3 for CO2/CO elimination , S-inv, G = -1699.572121 ==> Product (ax/eq) G = -1700.541813 |
| 10.14469/hpc/13132 | DMSO + oxalyl chloride, TS2 for pseudorotation to convert eq Cl to ax Cl, G = -1699.544684 |
| 10.14469/hpc/13133 | DMSO + oxalyl chloride, TS2 for pseudorotation to convert eq Cl to ax Cl, G = -1699.544684, IRC |
| 10.14469/hpc/13149 | DMSO + oxalyl chloride, TS3 for CO2/CO elimination , S-inv, G = -1699.572121, IRC, phase(3,4) |
| 10.14469/hpc/13147 | DMSO + oxalyl chloride, TS1 for addn/elim of sulfoxide, G = -1699.559436 Def2-TZVPP, G = -1700.487258 |
| 10.14469/hpc/13150 | DMSO + oxalyl chloride, TS3 for CO2/CO elimination , S-inv, G = -1699.572121 ==> Product (ax/ax) G = -1700.562974 |
| 10.14469/hpc/13161 | DMSO + oxalyl chloride, TS1 for addn/elim of sulfoxide, Def2-TZVPP, G = -1700.487258 ==> oxalyl rotamer, G = -1700.483214 |
| 10.14469/hpc/13148 | DMSO + oxalyl chloride, Reactant (s-trans), G = -1700.503340 s-cis -1700.501382 |
| 10.14469/hpc/13164 | DMSO + oxalyl chloride, TS1 for addn/elim of sulfoxide, Def2-TZVPP, G = -1700.487258 I ==> s-cis oxalyl rotamer, G = -1700.483214, IRC |
| 10.14469/hpc/13160 | DMSO + oxalyl chloride, TS2 for pseudorotation to convert eq Cl to ax Cl, Def2-TZVPP, G = -1700.477737 ==> s-cis oxalyl rotamer G = -1700.476097 |
| 10.14469/hpc/13135 | DMSO + oxalyl chloride, TS3 for CO2/CO elimination , S-inv, Def2-TZVPP, G = -1700.501179 |
| 10.14469/hpc/13134 | DMSO + oxalyl chloride, TS2 for pseudorotation to convert eq Cl to ax Cl, Def2-TZVPP, G = -1700.477737 |