| Name | MP2 |
|---|---|
| Synonyms | FABP 8; FABP8; M FABP; MP2; Myelin P2 protein; P2; PMP 2; PMP2… |
| Name | sulfoxide |
|---|---|
| CAS | 5-[2-(octylsulfinyl)propyl]-1,3-benzodioxole |
| PubMed | Abstract | RScore(About this table) | |
|---|---|---|---|
| 17580903 | Butova ED, Fokin AA, Schreiner PR: Beyond the corey reaction: one-step diolefination of cyclic ketones. J Org Chem. 2007 Jul 20;72(15):5689-96. Epub 2007 Jun 20. The key step of the diolefination reaction involves a [2,3]-sigmatropic rearrangement of the ylide to a gamma-unsaturated sulfoxide with a barrier of 9.9 kcal/mol (DeltaH298, MP2/cc-pVDZ, for the cycloheptane derivative). |
31(0,1,1,1) | Details |
| 18458968 | Clark T, Murray JS, Lane P, Politzer P: Why are and such good solvents? . J Mol Model. 2008 Aug;14(8):689-97. Epub 2008 May 6. We have carried out B3PW91 and MP2-FC computational studies of (CH (3))(2) SO, and (CH (3))(2) SO (2). |
1(0,0,0,1) | Details |
| 17854164 | Li Q, An X, Gong B, Cheng J: Cooperativity between OH..O and CH...O bonds involving -- complex.. J Phys Chem A. 2007 Oct 11;111(40):10166-9. Epub 2007 Sep 14. The cooperativity between the O-H...O and C-H...O bonds has been studied by quantum chemical calculations at the MP2/6-311++G (d,p) level in gaseous phase and at the B3LYP/6-311++G (d,p) level in solution. |
1(0,0,0,1) | Details |
| 17902692 | Stoffregen SA, McCulla RD, Wilson R, Cercone S, Miller J, Jenks WS: and ylide bond enthalpies. J Org Chem. 2007 Oct 26;72(22):8235-42. Epub 2007 Sep 29. The bond dissociation enthalpies (BDEs) of and ylides have been estimated by applying MP2/6-311++G (3df,2p)//MP2/6-31G (d,p), G3, and other computational methods. Computed sulfoxide bond enthalpies were compared to experimental results to ensure the reliability of the computational methods before extending to related compounds. |
1(0,0,0,1) | Details |
| 20047292 | Samijlenko SP, Yurenko YP, Stepanyugin AV, Hovorun DM: Tautomeric equilibrium of and in model protein-nucleic acid contacts. J Phys Chem B. 2010 Jan 28;114(3):1454-61. Results of quantum chemical calculations of the double complexes of the Ura (Thy) tautomers with CH (3) COO (-) at the MP2/6-311++G (2df,pd)//B3LYP/6-311++G (d,p) level of theory proved to be incompatible with the spectral features: despite the fact that the complexes of the enolic tautomers are much closer in energy to the diketo ones as compared to isolated tautomers, the energy gap between them is such that in tautomeric equilibrium dominate diketo forms. |
1(0,0,0,1) | Details |