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Modeling of Spiropyran: Calculation Of Absorption Spectra

Published online by Cambridge University Press:  15 February 2011

J. A. Young ,
B. L. Farmer  and
W. W. Adams
J. A. Young
Affiliation:
Department of Materials Science and Engineering, University of Virginia, Charlottesville, VA 22903-2442
B. L. Farmer
Affiliation:
Department of Materials Science and Engineering, University of Virginia, Charlottesville, VA 22903-2442
W. W. Adams
Affiliation:
Materials Directorate, Wright Laboratory, Wright-Patterson Air Force Base, OH 45433-7734
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Abstract

Semiempirical computational chemistry techniques were used to investigate the absorption spectra of 1′-isopropyl-3′,3′-dimethyl-indoline-spiro-6-nitro-8-methoxy-benzopyran. The spectra of both the closed (spiropyran) and open (merocyanine) forms were calculated using the INDO/CI method. Spectroscopic calculations showed the effects, both electronic and steric, that substituents such as hydrogen, methoxy and thiophene have on the absorption spectrum. Knowledge of the absorption spectra as a function of the choice and placement of substituents and molecular geometry will potentially allow optical properties to be optimized for specific applications.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 374: Symposia ZB – Materials for Optical Limiting , 1994 , 45
Copyright
Copyright © Materials Research Society 1995

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