Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives

Journal of the American Chemical Society

Volumn 128, Issue 2, 2006, Pages 607-619

  Gustavsson, Thomas ^a   Bányász, Ákos ^a,e   Lazzarotto, Elodie ^a   Markovitsi, Dimitra ^a   Scalmani, Giovanni ^b   Frisch, Michael J ^b   Barone, Vincenzo ^c   Improta, Roberto ^c,d  

^a CEA SACLAY   (France)

^b GAUSSIAN INC   (United States)

^c UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^d CNR   (Italy)

^e INSTITUTE OF EXPERIMENTAL MEDICINE   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; CORRELATION METHODS; DERIVATIVES; FLUORESCENCE; GROUND STATE; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; SOLUTIONS; SPECTROSCOPIC ANALYSIS;

5-FLUOROURACIL; POLARIZABLE CONTINUUM MODEL (PCM); PYRAMIDALIZATION;

ORGANIC COMPOUNDS;

1 METHYLTHYMINE; 1 METHYLURACIL; 1,3 DIMETHYLURACIL; 3 METHYLURACIL; 5 CHLOROURACIL DERIVATIVE; 5 FLUORO 1,3 DIMETHYLURACIL; 5 TRIFLUOROMETHYLURACIL; 6 METHYLURACIL; FLUOROURACIL; THYMINE; UNCLASSIFIED DRUG; URACIL; URACIL DERIVATIVE;

AQUEOUS SOLUTION; ARTICLE; DENSITY FUNCTIONAL THEORY; ENERGY; FLUORESCENCE; GEOMETRY; MOLECULAR MODEL; POLARIZABLE CONTINUUM MODEL; SPECTROSCOPY;

MODELS, MOLECULAR; SOLUTIONS; SPECTROMETRY, FLUORESCENCE; THERMODYNAMICS; THYMINE; URACIL; WATER;

EID: 31544440193     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja056181s     Document Type: Article

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