Geometric and chelation influences on the electronic structure and optical properties of tetra(carboxylic acid)phenyleneethynylene dyes

Asher Berlin, Chad Risko, Mark A Ratner

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

A quantum-chemical study on the consequences of geometric modification and chelation on the electronic structure and optical properties of a tetra(carboxylic acid)phenyleneethynylene dye, of interest for chemical sensing applications, is presented. Rotation within the central biphenylene and complexation with divalent metal ions -in particular Cu2+ -lead to notable changes in the absorption and emission profiles. Calculations at both the density functional theory (DFT) and Hartree-Fock (HF) levels are used to evaluate geometric potential energy surfaces for rotation within the central biphenylene unit; HF coupled with configuration interaction singles (HF-CIS) is used to investigate the first excited state of the dye. Time-dependent DFT (TDDFT) calculations are employed to assess changes in optical absorption and fluorescence as a function of geometry and chelation.

Original languageEnglish
Pages (from-to)4202-4208
Number of pages7
JournalJournal of Physical Chemistry A
Volume112
Issue number18
DOIs
Publication statusPublished - May 8 2008

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chelation
Carboxylic Acids
Chelation
carboxylic acids
Electronic structure
Density functional theory
Coloring Agents
Optical properties
dyes
density functional theory
electronic structure
optical properties
Potential energy surfaces
Complexation
Excited states
Light absorption
configuration interaction
Metal ions
metal ions
optical absorption

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Geometric and chelation influences on the electronic structure and optical properties of tetra(carboxylic acid)phenyleneethynylene dyes. / Berlin, Asher; Risko, Chad; Ratner, Mark A.

In: Journal of Physical Chemistry A, Vol. 112, No. 18, 08.05.2008, p. 4202-4208.

Research output: Contribution to journalArticle

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