Solvent polarity scales revisited: a ZINDO-PCM study of the solvatochromism of betaine-30

被引：39

作者：

Caricato, M

Mennucci, B

Tomasi, J

机构：

[1] Univ Pisa, Dipartimento Chim & Chim Ind, I-56126 Pisa, Italy

[2] Scuola Normale Super Pisa, I-56126 Pisa, Italy

来源：

MOLECULAR PHYSICS | 2006年 / 104卷 / 5-7期

关键词：

betaine-30; solvatochromism; solvent polarity scale; ZINDO; PCM;

D O I：

10.1080/00268970500417994

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 de. ne the well-known empirical polarity scale E-T(30).

引用

页码：875 / 887

页数：13

共 79 条

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