Two-photon absorption of [2.2]paracyclophane derivatives in solution: A theoretical investigation

被引：29

作者：

Ferrighi, Lara ^{[1
]}

Frediani, Luca ^{[1
]}

Fossgaard, Eirik ^{[1
]}

Ruud, Kenneth ^{[1
]}

机构：

[1] Univ Tromso, Dept Chem, Ctr Theoret & Computat Chem, N-9037 Tromso, Norway

来源：

JOURNAL OF CHEMICAL PHYSICS | 2007年 / 127卷 / 24期

关键词：

POLARIZABLE CONTINUUM MODEL; DENSITY-FUNCTIONAL-THEORY; CROSS-SECTIONS; POLYMERIZATION INITIATOR; 2ND-HARMONIC GENERATION; OPTICAL-PROPERTIES; ORGANIC-MOLECULES; SOLVENT; CHROMOPHORES;

D O I：

10.1063/1.2814168

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：

The two-photon absorption of a class of [2.2]paracyclophane derivatives has been studied using quadratic response and density functional theories. For the molecules investigated, several effects influencing the two-photon absorption spectra have been investigated, such as side-chain elongation, hydrogen bonding, the use of ionic species, and solvent effects, the latter described by the polarizable continuum model. The calculations have been carried out using a recent parallel implementation of the polarizable continuum model in the DALTON code. Special attention is given to those aspects that could explain the large solvent effect on the two-photon absorption cross sections observed experimentally for this class of compounds. (C) 2007 American Institute of Physics.

引用

页数：10

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