The vibrational spectra of (CH3)3SiX (S=H, F, Br) molecules, revisited Transferable scale factor sets for...

The joint experimental and theoretical study of the vibrational spectra of the molecular series (CH3)3SiX (with X=H, F and Br) is carried out. Data from newly recorded IR and Raman spectra for the bromo derivative, experimental data obtained previously for the remaining species, DFT theoretical calculations and the use of the SQMFF procedure have allowed us to propose common patterns and to unify criteria in their assignment. In addition, two sets of averaged scale factors for the B3LYP force field obtained with two different basis sets (6-31G* and DZP+diff) have been proposed for the common bulky moiety of that molecular series. These parameters were used successfully in order to reproduce the frequency of the bands assigned to the (CH3)3Si- group in the vibrational spectra of the corresponding silanolic and methoxy derivatives, i.e., trimethylsilanol and methoxytrimethylsilane, proving their transferability.