Optical signatures of borico dyes: a TD-DFT analysis
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چکیده
منابع مشابه
Optical signatures of borico dyes: a TD-DFT analysis
Using Time-Dependent Density Functional Theory (TD-DFT), we investigate the excited-state properties of a series of emissive dyes combining the properties of coumarins and fluoroborate compounds. These boron-iminocoumarins (borico) compounds have been synthesized very recently by Frath and coworkers [Chem. Commun., 49 (2013) 4908]. We determine both their vertical and 0-0 energies, reproduce an...
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ژورنال
عنوان ژورنال: Theoretical Chemistry Accounts
سال: 2014
ISSN: 1432-881X,1432-2234
DOI: 10.1007/s00214-014-1456-y