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SUPPORTING DATA FOR TIME -RESOLVED SPECTROSCOPIC AND DENSITY FUNCTIONAL INVESTIGATION OF SELECTED QUINONE METHIDE AND CARBENE INTERMEDIATE

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posted on 2022-10-27, 07:05 authored by Xueqin BaiXueqin Bai, David Lee PhillipsDavid Lee Phillips

 These are supporting data for "TIME -RESOLVED SPECTROSCOPIC AND DENSITY FUNCTIONAL INVESTIGATION OF SELECTED QUINONE METHIDE AND CARBENE INTERMEDIATE"

Spectroscopic analytical techniques and computational methods were employed to provide an adequate characterization of electronically excited states and transient intermediates. 

Specifically, the Jablonski diagram is sketched to understand the absorption and emission processes in the molecule system. The theoretical study includes geometry optimization and transition state energy employed to assist the interpretation of experimental results. The B3LYP functionals are used to study the charge-carrying system.  

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