The long-range coupling constants between the methylene and para ring protons show that the apparent twofold barrier to rotation about the bond is solvent and ring-substituent dependent. The apparent twofold barrier ranges from a vanishing value for benzyl methyl ether in CS2 solution to as much ...
Synthesis, crystal structure, and catalytic properties of [(μ2... Proline and cysteine derivatives have been used for the chiral modification of the trinuclear ruthenium cluster system. Whereas proline derivatives yield c... Georg Süss-Fink and Thomas Jenke and Heike Heitz and Maria Angela ...
We conclude that the distonic ion CH 3OH + CH 2CH 2 ( 1) isomerizes to CH 3CH 2CH 2OH + ( 5) via the internal ion—molecule reaction [CH 3OH CH 2 CH + 2] → [ +HOCH 2 CH 2CH 3] followed by C C bond formation. Metastable H and H 2O losses follow this isomerization....
谓 CH is values are obtained which enable CH bond lengths and dissociation energies to be predicted. The changes in bond lengths from Me 2O to MeOCH 2X and from MeOCH 2F to MeOCH 2Cl are in good agreement with those calculated ab initio and in radical disagreement with microwave-based ...
E. M. Piedade.Energetics of the O-H Bond and of IntramolecularHydrogen Bonding in HOC6H4C (O)Y (Y=H, CH3, CH2CH=CH2, C=CH, CH2F, NH2,NHCH3, NO2, OH, OCH3, OCN, CN, F, Cl, SH, and SCH3) Compounds. Journal of Physical Chemistry A . 2008...
In addition, the preferred activation of the CH bond in the cyclopentadienyl ring rather than that in the phenyl ring was also observed. All compounds 3b–5b, 3d–5d, 6a–e were characterized by elemental analysis, IR and 1H NMR. The structure of 6a was determined by X-ray single crystal...
Thermochemical Properties (Enthalpy, Entropy and Heat Capacity), Rotation Barriers, Bond Energies of Ch3sch2ch=O, Ch3sc(Ch3)=O, Ch3sch=O, Hsc(Ch3)=O, Hsch2c(Ch3)=O, Hsch=O, Hsch2ch=O and Ch3sch2c(Ch3)=ODavid N. Nare
(2)Cl-2] in methanol produced predominately cycloplatinated complexes 6a-e sigma-Pt[(eta(5)-C5H5)Fe(eta(5)-C5H3CH2N(CH3)CH2C6H4-R-4)]Cl(DMSO) (R = same as before) in which the configurations consisted of RNRP and SNSP, In addition, the preferred activation of the C-H bond in...
Hybrid QM/MM study of propene insertion into the RhH bond of HRh(PPh3)2(CO)(2-CH2CHCH3): the role of the olefin adduct in determining product selectivityDeckerS.A.CundariT.R.ingentaconnectJournal of Organometallic Chemistry
A hybrid QM/MM computational investigation of propene insertion into the Rh H bond of HRh(PPh3)2(CO)(η2-CH2 CHCH3) was performed to address the issue of kinetic (transition state) versus thermodynamic (ground state) determination of regioselectivity in hydroformylation catalysis. Two propene ...