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Tuned CAM-B3LYP functional in the time-dependent density functional theory scheme for excitation energies and properties of diarylethene derivatives

Paper ID Volume ID Publish Year Pages File Format Full-Text
26994 43992 2012 6 PDF Available
Title
Tuned CAM-B3LYP functional in the time-dependent density functional theory scheme for excitation energies and properties of diarylethene derivatives
Abstract

We present the CAM (Coulomb Attenuated Method)-B3LYP functional tuned for excitation energies and properties of diarylethene derivatives in the time-dependent density functional theory (TD-DFT) scheme. The CAM-B3LYP parameters are tuned so as to well reproduce the experimental excitation energies and properties of a prototypical diarylethene derivative. The TD-DFT method with the tuned CAM-B3LYP parameters (μ = 0.150, α = 0.0799 and β = 0.9201) is found to semi-quantitatively reproduce several excitation energies obtained from the experimental UV–vis spectra of 15 closed forms of diarylethene derivatives. In contrast, it turns out that the use of default CAM-B3LYP parameters (μ = 0.33, α = 0.19, and β = 0.46) fails to well reproduce these experimental UV–vis spectra. We also clarified that this difference does not originate from the functional dependence of the ground state optimized geometry, but from the CAM-B3LYP parameter dependences of excitation energies and properties in the TD-DFT scheme.

Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► A tuning of CAM-B3LYP parameters is performed for UV–vis spectra of diarylethenes. ► Tuned parameters well reproduce the UV–vis spectra of 15 diarylethene derivatives. ► This reproducibility is independent of their optimized geometries.

Keywords
Diarylethene; Photochromism; UV–vis spectra; Density functional theory; CAM-B3LYP; Parameter tunning
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Tuned CAM-B3LYP functional in the time-dependent density functional theory scheme for excitation energies and properties of diarylethene derivatives
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Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 235, 1 May 2012, Pages 29–34
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us