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Photoinduced intramolecular charge transfer in methyl ester of N,N′-Dimethylaminonaphthyl-(acrylic)-acid: Spectroscopic measurement and quantum chemical calculations

Paper ID Volume ID Publish Year Pages File Format Full-Text
29175 44127 2008 9 PDF Available
Title
Photoinduced intramolecular charge transfer in methyl ester of N,N′-Dimethylaminonaphthyl-(acrylic)-acid: Spectroscopic measurement and quantum chemical calculations
Abstract

The excited state intramolecular charge transfer process of a synthesized donor–acceptor naphthalene chromophoric system methyl ester of N,N′-Dimethylaminonaphthyl-(acrylic)-acid (MDMANA) has been investigated spectroscopically in combination with quantum chemical calculation. Apart from the local emission the molecule shows a solvent polarity dependent low energy emission from the charge transfer excited state. In polar protic solvents ground state hydrogen bonded clusters of MDMANA are formed which also shows low energy emission. Structural calculation and potential energy surfaces along both the donor and acceptor twist coordinates by considering twisted intramolecular charge transfer (TICT) model at density functional theory (DFT) level predict that a stabilized twisting geometry is responsible for charge transfer emission. The solvent polarity effect on the emission spectra has been explored using time-dependent density functional theory-polarizable continum model (TDDFT-PCM) which correlates well with the experimental spectral data.

Keywords
N,N′-Dimethylaminonaphthyl-(acrylic)-acid methyl ester (MDMANA); Dual fluorescence; Twisted intramolecular charge transfer; Density functional theory
First Page Preview
Photoinduced intramolecular charge transfer in methyl ester of N,N′-Dimethylaminonaphthyl-(acrylic)-acid: Spectroscopic measurement and quantum chemical calculations
Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 194, Issues 2–3, 20 February 2008, Pages 318–326
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering