Unimolecular reactivity of organotrifluoroborate anions, RBF3 −, and their alkali metal cluster ions, M(RBF3)2 − (M = Na, K; R = CH3, CH3CH2, CH3(CH2)3, CH3(CH2)5, c-C3H5, C6H5, C6H5CH2, CH2CHCH2, CH2CH, C6H5CO)

Abstract

Rationale: Potassium organotrifluoroborates (RBF3K) are important reagents used in organic synthesis. Although mass spectrometry is commonly used to confirm their molecular formulae, the gas-phase fragmentation reactions of organotrifluoroborates and their alkali metal cluster ions have not been previously reported. Methods: Negative-ion mode electrospray ionization (ESI) together with collision-induced dissociation (CID) using a triple quadrupole mass spectrometer were used to examine the fragmentation pathways for RBF3 − (where R = CH3, CH3CH2, CH3(CH2)3, CH3(CH2)5, c-C3H5, C6H5, C6H5CH2, CH2CHCH2, CH2CH, C6H5CO) and M(RBF3)2 − (M = Na, K), while density functional theory (DFT) calculation..