Informing the design of amino-acid fingerprinting reagents using density functional theory by Lily Hunnisett

“…Reporting the validation of TDDFT as a predictive tool, this study presents the accurate calculation of optical properties belonging to products of the existing FFRs, 2,2-dihydroxyindane-1,3-dione (ninhydrin) and 1,8-diazafluoren-9-one (DFO), and has proposed chemical structures of the products of 1,2-indanedione and 2-hydroxy-1,4-napthoquinone (lawsone). …”
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