Theoretical computation of Betain B30 solvatochromism using a Polarizable Continuum Model

Dyes and Pigments

Volumn 100, Issue 1, 2014, Pages 24-31

  Etienne, Thibaud ^a,b,c   Michaux, Catherine ^a   Monari, Antonio ^b,c   Assfeld, Xavier ^b,c   Perpète, Eric A ^a  

^a UNIVERSITY OF NAMUR   (Belgium)

^b UNIVERSITÉ DE LORRAINE   (France)

^c NANCY UNIVERSITÉ   (France)

Author keywords

Absorption spectrum; Betain; PCM; Polarity scale; Solvatochromic probes; TDDFT

Indexed keywords

BENCHMARK CALCULATIONS; BETAIN; IMPLICIT SOLVENT MODEL; POLARITY SCALE; POLARIZABLE CONTINUUM MODEL; SOLVATOCHROMIC PROBES; TDDFT; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

ABSORPTION SPECTRA; ABSORPTION SPECTROSCOPY; ELECTROMAGNETIC WAVE ABSORPTION; ELECTRONIC STRUCTURE; MOLECULES; PROBES; PULSE CODE MODULATION;

CONTINUUM MECHANICS;

EID: 84881155214     PISSN: 01437208     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.dyepig.2013.07.017     Document Type: Article

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