| Abstract
| - Substituent effects on the potential energysurface (PES) of RHSiC (R = H, CH3, SiH3, F,OH) werestudied by ab initio molecular orbital methods. Theunimolecular and kinetic stability of silaacetylenes isstrongly dependent on the substituent, pointing toFSi⋮CH and R‘OSi⋮CH as viable candidates for experimental observation.
- Theunimolecular thermodynamic and kinetic stability of silaacetylenes isstrongly dependent on the substituents. F and OH have anespecially large effect. Thus, ΔE(RSi⋮CH −RHCSi:) are (in kcal/mol) 32.9 (R = H), 1.3 (R = OH), and−10.5 (R = F). Furthermore, the barriers that separateRSi⋮CH from RHCSi: which are low for R = H (6.0) are high forR = OH (24.5) and R = F (24.9), making FSi⋮CR‘ and R‘‘OSi⋮CR‘with bulky R‘ and R‘‘ substituents viable candidates for experimentalobservation.
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