On the absorption spectra of recently synthesized carbonyl dyes: TD-DFT insights

Journal of Physical Chemistry A

Volumn 114, Issue 35, 2010, Pages 9579-9582

  Jacquemin, Denis ^a,c   Peltier, Cyril ^b   Ciofini, Ilaria ^b  

^a Centre National de la Recherche Scientifique   (France)

^b CNRS   (France)

^c UNIVERSITY OF NAMUR   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

[CARBONYL; ABSORPTION PEAKS; BAND SHAPES; EXCITED-STATE PROPERTIES; SOLVATED MOLECULES; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TRANSITION ENERGY;

ABSORPTION; CARBONYLATION; DENSITY FUNCTIONAL THEORY; ULTRAVIOLET SPECTROSCOPY;

EXCITED STATES;

COLORING AGENT; KETONE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; QUANTUM THEORY; STEREOISOMERISM; SYNTHESIS; TIME; ULTRAVIOLET SPECTROPHOTOMETRY;

COLORING AGENTS; COMPUTER SIMULATION; KETONES; MOLECULAR STRUCTURE; QUANTUM THEORY; SPECTROPHOTOMETRY, ULTRAVIOLET; STEREOISOMERISM; TIME FACTORS;

EID: 77956305240     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp105824x     Document Type: Article

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23. 2 state. These variations have been applied to the equilibrium 0-0 values to correct them.
24. 0) for a dihedral angle of - 90° is related to the multi-determinantal character of the TS corresponding to the breaking of a double bond, which cannot be reproduced by mono-determinantal DFT-based approaches.