fulltext.study @t Gmail

A butterfly like motion as a clue to the photophysics of thioxanthone

Paper ID Volume ID Publish Year Pages File Format Full-Text
29211 44133 2006 7 PDF Available
Title
A butterfly like motion as a clue to the photophysics of thioxanthone
Abstract

A theoretical, quantum-chemical study of the thioxanthone (TX) molecule has been performed at the MP2 and CASPT2 levels of theory. Geometries, absorption energies, and transition and state properties have been investigated. Two conformers have been found very close in energy with planar (P) and non-planar (NP) structures, the latter characterized by a dihedral angle θ = 173.3° representing the bend of the side benzene rings and an out-of-plane angle ϕ = 4° of the CO bond. Large changes in the relative positions and properties of the two low-lying electronic absorption bands, ππ* and nπ*, are computed when changing the conformation. As a consequence of the analysis of the TX absorption spectrum it is suggested that TX should be viewed as dynamically changing its conformation between the planar and the non-planar conformations. We coined such behavior as a “butterfly like motion”. This dynamic view of the TX structure enables a plausible explanation of the photophysical properties observed for the system.

Keywords
Thioxanthone; Absorption spectrum; CASPT2; Ground state structure
First Page Preview
A butterfly like motion as a clue to the photophysics of thioxanthone
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
Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 179, Issue 3, 15 April 2006, Pages 298–304
Authors
, , , ,
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