Do aromatic transition states lower barriers to silatropic shifts? A synthetic, NMR spectroscopic, and computational study

Monte Carlo simulation of DNMR spectra of coupled spin systems

“…The process in question is the migration of the Me 3 Si group from C 1 to C 3 . This mutual exchange reaction was studied earlier by dynamic NMR and EXSY measurements [23] and the measured thermodynamic data were DH ++ = 63.6 kJ mol À1 and DS ++ = 34.3 J K À1 mol À1 .…”

“…Chemical shift values (d in ppm) and coupling constants (J in Hz) used for the simulation of DNMR spectra of Me 3 Si c PPh[23] …”

Simulation of DNMR spectra using propagator formalism and Monte Carlo method

“…Here the examples of N,N-dimethyl-para-nitroso-aniline and trimethylsilylcyclopenta-[l]-phenantrene (Me 3 Si c PPh) are shown. The spectra simulated by ProMoCS will be compared with the ones simulated by MEXICO using the same parameter set [21,23].…”

Non-degenerate 1,2-silyl shift in silyl substituted alkyltrimethylcyclopentadienes

“…The rate of both depends on the nature of main group element, substituents bonded to this element, and on the effect of other groups substituted on cyclopentadienyl [2], isodicyclopentadienyl [3], indenyl [4][5][6][7], fluorenyl [8] and higher benzannulated rings [9,10].…”