Theoretical study on structures and stability of GeSiN and GeCP radicals

The structures, isomerization and spectroscopies of GeSiN and GeCP radicals are explored at density functional theory and ab initio levels. For GeSiN, the global minimum is linear GeNSi 1, in agreement of the mass spectra detection, which can be qualitatively described as a resonance hybrid of |GeN|–Si|• and •|Ge–N|Si|, where the latter contributes more. As to GeCP, the lowest-lying isomer is linear GeCP 1 resonating between •|Ge–CP| and |GeCP|• with the former contributes more, followed by a cyclic isomer cGeCP 2 at 8.8 kcal/mol. All above three species with large kinetic stability (about 10 kcal/mol barrier) should be experimentally important.