The ionization potential (IP) of a compound is an important parameter for the occurrence of charge-transfer reactions in the gas phase. For instance, in electron transfer processes in MALDI MS, a matrix with high IP could potentially ionize a broader range of compounds than a matrix with a lower IP. We report the theoretical IP values for a series of prospective electron-transfer MALDI matrices (9,9-dimethyl-9H-fluorene-2,7-dicarbaldehyde (5), 9,9-dimethyl-9H-fluorene-2,7-diphenylethylene (6), 9,9-dimethyl-9H -fluorene-2,7-di-p-methylaniline(7), and 9,9-dimethyl-9H-fluorene-2,7-di-p-anisidine (8)) calculated via DFT using the Koopman's approximation.

Theoretical calculation of the Ionization Potential of molecules derived from fluorene as MALDI Electron Transfer matrices

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