TY - JOUR
T1 - Solvatochromism and electrophilicity
AU - Rezende, Marcos Caroli
AU - Dominguez, Moisés
AU - Aracena, Andrés
AU - Millán, Daniela
PY - 2011/10/6
Y1 - 2011/10/6
N2 - Solvatochromic dyes that exhibit a negative or a positive behaviour may be distinguished and their solvatochromism predicted with the aid of DFT-based indices, such as their electrophilicity ω, hardness η and by the Fukui electrophilic functions fG+ of the donor and acceptor moieties of the molecule, calculated in the gas-phase and in solvents treated as polarised continua. The protocol was successfully applied to 10 examples of phenolate betaines from the literature, five of them exhibiting a negative and five a positive solvatochromism.
AB - Solvatochromic dyes that exhibit a negative or a positive behaviour may be distinguished and their solvatochromism predicted with the aid of DFT-based indices, such as their electrophilicity ω, hardness η and by the Fukui electrophilic functions fG+ of the donor and acceptor moieties of the molecule, calculated in the gas-phase and in solvents treated as polarised continua. The protocol was successfully applied to 10 examples of phenolate betaines from the literature, five of them exhibiting a negative and five a positive solvatochromism.
UR - http://www.scopus.com/inward/record.url?scp=80053221228&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2011.08.070
DO - 10.1016/j.cplett.2011.08.070
M3 - Article
AN - SCOPUS:80053221228
SN - 0009-2614
VL - 514
SP - 267
EP - 273
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -