TD-DFT calculations of one- and two-photon absorption in Coumarin C153 and Prodan: attuning theory to experiment-Reference-Cited by-同舟云学术

TD-DFT calculations of one- and two-photon absorption in Coumarin C153 and Prodan: attuning theory to experiment

Published:2017 Issue:42 Volume:19 Page:28824-28833
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Uudsemaa Merle¹²³⁴,Trummal Aleksander¹²³⁴^ORCID,de Reguardati Sophie¹²³⁴,Callis Patrik R.⁵⁶⁷⁸,Rebane Aleksander¹²³⁴⁹^ORCID

Affiliation:

1. Laboratory of Chemical Physics

2. National Institute of Chemical Physics and Biophysics

3. Tallinn 12618

4. Estonia

5. Department of Chemistry and Biochemistry

6. Montana State University

7. Bozeman

8. USA

9. Department of Physics

Abstract

TD-DFT calculations of two-photon absorption (2PA) and the permanent electric dipole moment change (Δμ) of C153 and Prodan in toluene and DMSO are benchmarked relative to accurate experimental data to reveal the best performing methods.

Funder

Air Force Office of Scientific Research

European Regional Development Fund

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP04735E

Reference42 articles.

1. A New Series of Quadrupolar Type Two-Photon Absorption Chromophores Bearing 11, 12-Dibutoxydibenzo[a,c]-phenazine Bridged Amines; Their Applications in Two-Photon Fluorescence Imaging and Two-Photon Photodynamic Therapy

2. Two-Photon Absorbing Molecules as Potential Materials for 3D Optical Memory

3. Reversible Two-Photon Optical Data Storage in Coumarin-Based Copolymers

4. Water-Soluble Bis(imidazolylporphyrin) Self-Assemblies with Large Two-Photon Absorption Cross Sections as Potential Agents for Photodynamic Therapy

5. Enhanced Two‐Photon Absorption of Organic Chromophores: Theoretical and Experimental Assessments

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