A study is presented of the solvatochromism of betaine-30 in a series of solvents of different characteristics using a continuum solvation model, the PCM, combined with the ZINDO semi-empirical model. Following a common strategy, five classes of solvents are introduced, each characterized by polarity, hydrogen bond acceptor/donor capability and the eventual presence of chlorine atoms. These selected solvents are used to optimize the PCM cavity to obtain results in good agreement with experimental data and to find a rationalization for the complex mix of solute–solvent interactions used to define the well-known empirical polarity scale ET(30).
Solvent polarity scales revisited: A ZINDO-PCM study of solvatochromism of betaine -30
MENNUCCI, BENEDETTA;TOMASI, IACOPO
2006-01-01
Abstract
A study is presented of the solvatochromism of betaine-30 in a series of solvents of different characteristics using a continuum solvation model, the PCM, combined with the ZINDO semi-empirical model. Following a common strategy, five classes of solvents are introduced, each characterized by polarity, hydrogen bond acceptor/donor capability and the eventual presence of chlorine atoms. These selected solvents are used to optimize the PCM cavity to obtain results in good agreement with experimental data and to find a rationalization for the complex mix of solute–solvent interactions used to define the well-known empirical polarity scale ET(30).I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
