Abstract
Total atomization energies and heats of formation of silole, its radicals, cation and protonated forms were calculated using G4 and CCSD(T)/CBS (cc-pV(n+d)Z, n=2–6) methods. Experimental data for silole are not available. Using ΔHof(Si,298K)=107.9kcal/mol, ΔHfo(298K) are predicted (±2kcal/mol): silole: 44, radical cation: 249, Si-radical: 79, C-protonated: 218 and Cα–H radical: 47. Both homolytic and heterolytic dissociations of silole take place at Si. Both C-protonation and hydrogen atom addition preferentially occur at the Cα-site. Thermochemical parameters of silole are: PA=190kcal/mol, IE=8.9 eV, BDE(Si–H)=86kcal/mol and deprotonation energy DPE=362kcal/mol.
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