Theoretical prediction of fluorescent characteristics and development of fluorogenic derivatization reagents

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We have already established the relationship between the fluorescence characteristics of 4,7-disubstituted benzofurazan compounds and Hammett substituent constants of the substituent groups. In this research, we studied the relationship between the fluorescence characteristics and energies of molecular orbitals of benzofurazan compounds by using the semi-empirical molecular orbital calculation method.At first, the compounds having the large difference of the energy between the lowest singlet excited state and the higher triplet excited state showed the strong fluorescent intensity, giving the prediction method of the fluorescent characteristics of the benzofurazan compounds by the theoretical molecular orbital calculation.Next, we developed the fluorogenic derivatization reagents, PSBD-NCO for alcohols, AABD-SH for carboxylic acids, ES-ABD-F, water-soluble reagents, for peptides, and MTBD-NCS for peptides sequencing analysis.As a result, we made clear the relationship between the fluorescence characteristics and the structure of benzofurazan compounds and we developed the fluorogenic reagents based on the relationship.