5-member nickelalactone formation and ring expansion using tBu3P (P1) as ligand (Computational calculations)
DOI: 10.14469/hpc/13994 Metadata
Created: 2024-04-06 16:10
Last modified: 2024-05-04 08:34
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Geometry optimised structures and refined single point energies using the geometry optimised structures. Gaussian 16 was employed to understand the reaction profile for the formation of the 5-member nickelalactone species and its ring expansion using tBu3P as a monodentate (P1) ligand compared to the P2 ligand. The calculations published are complimentary to the work done by Prof. Henry Rzepa (tris(tert-Butyl)Phosphine-Nickel Complexes, https://doi.org/10.14469/hpc/13905). Calculations were performed as part of the MSci project titled Exploration of nickelalactones for > C3 product syntheses under the supervision of Prof. George Britovsek
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/14100 | TS2-3NiP1, IRC (def2tzvpp, MN15L) |
| 10.14469/hpc/14109 | (P1)Ni 5-member nickelalactone, π-complex with ethylene, 3NiP1, single point energy refinement (def2qzvpp, MN15L) |
| 10.14469/hpc/14117 | TS1-2NiP1, single point energy refinement (def2qzvpp, B3LYP) |
| 10.14469/hpc/14103 | TS1-2NiP1, IRC (def2tzvpp, B3LYP) |
| 10.14469/hpc/14110 | (P1)Ni 5-member nickelalactone, π-complex with ethylene, 3NiP1, single point energy refinement (def2qzvpp, B3LYP) |
| 10.14469/hpc/14118 | TS1-2NiP1, single point energy refinement (def2qzvpp, MN15L) |
| 10.14469/hpc/14104 | TS1-2NiP1, IRC (def2tzvpp, MN15L) |
| 10.14469/hpc/14111 | TS2-3NiP1, single point energy refinement (def2qzvpp, B3LYP) |
| 10.14469/hpc/13998 | (P1)Ni 5-member nickelalactone, π-complex with ethylene, 3NiP1, geometry optimisation (def2tzvpp, B3LYP) |
| 10.14469/hpc/14093 | TS2-3NiP1, geometry optimisation (def2tzvpp, B3LYP) |
| 10.14469/hpc/14112 | TS2-3NiP1, single point energy refinement (def2qzvpp, MN15L) |
| 10.14469/hpc/13999 | (P1)Ni 5-member nickelalactone, π-complex with ethylene, 3NiP1, geometry optimisation (def2tzvpp, MN15L) |
| 10.14469/hpc/14094 | TS2-3NiP1, geometry optimisation (def2tzvpp, MN15L) |
| 10.14469/hpc/14105 | (P1)Ni η2-ethylene complex, 1NiP1, single point energy refinement (def2qzvpp, B3LYP) |
| 10.14469/hpc/14113 | TS3-4NiP1, single point energy refinement (def2qzvpp, B3LYP) |
| 10.14469/hpc/14001 | (P1)Ni 7-member nickelalactone, 4NiP1, geometry optimisation (def2tzvpp, MN15L) |
| 10.14469/hpc/14095 | TS3-4NiP1, geometry optimisation (def2tzvpp, B3LYP) |
| 10.14469/hpc/14106 | (P1)Ni η2-ethylene complex, 1NiP1, single point energy refinement (def2qzvpp, MN15L) |
| 10.14469/hpc/14114 | TS3-4NiP1, single point energy refinement (def2qzvpp, MN15L) |
| 10.14469/hpc/13995 | (P1)Ni η2-ethylene complex, 1NiP1, geometry optimisation (def2tzvpp, B3LYP) |
| 10.14469/hpc/14000 | (P1)Ni 7-member nickelalactone, 4NiP1, geometry optimisation (def2tzvpp, B3LYP) |
| 10.14469/hpc/14096 | TS3-4NiP1, geometry optimisation (def2tzvpp, MN15L) |
| 10.14469/hpc/14099 | TS2-3NiP1, IRC (def2tzvpp, B3LYP) |
| 10.14469/hpc/14107 | (P1)Ni 5-member nickelalactone, 2NiP1, single point energy refinement (def2qzvpp, B3LYP) |
| 10.14469/hpc/14115 | (P1)Ni 7-member nickelalactone, 4NiP1, single point energy refinement (def2qzvpp, B3LYP) |
| 10.14469/hpc/13996 | (P1)Ni η2-ethylene complex, 1NiP1, geometry optimisation (def2tzvpp, MN15L) |
| 10.14469/hpc/14097 | TS1-2NiP1, geometry optimisation (def2tzvpp, B3LYP) |
| 10.14469/hpc/14101 | TS3-4NiP1, IRC (def2tzvpp, B3LYP) |
| 10.14469/hpc/14102 | TS3-4NiP1, IRC (def2tzvpp, MN15L) |
| 10.14469/hpc/14108 | (P1)Ni 5-member nickelalactone, 2NiP1, single point energy refinement (def2qzvpp, MN15L) |
| 10.14469/hpc/14116 | (P1)Ni 7-member nickelalactone, 4NiP1, single point energy refinement (def2qzvpp, MN15L) |
| 10.14469/hpc/13997 | (P1)Ni 5-member nickelalactone, 2NiP1, geometry optimisation (def2tzvpp, B3LYP) |
| 10.14469/hpc/14098 | TS1-2NiP1, geometry optimisation (def2tzvpp, MN15L) |