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Semi-Empirical Calculations and Measurements of Modified Carbocyanines Optical Properties

Published online by Cambridge University Press:  03 September 2012

Daniel G. McLean ,
Paul Day ,
Zhiqiang Wang ,
Nansheng Tang ,
Weijie Su ,
Donna M. Brandelik ,
Jiaoshi Si  and
Ruth Pachter
Daniel G. McLean
Affiliation:
Science Applications Int'l Corp., Dayton, Ohio
Paul Day
Affiliation:
Independent Consultant
Zhiqiang Wang
Affiliation:
Independent Consultant
Nansheng Tang
Affiliation:
National Research Council
Weijie Su
Affiliation:
Independent Consultant
Donna M. Brandelik
Affiliation:
Science Applications Int'l Corp., Dayton, Ohio
Jiaoshi Si
Affiliation:
Department of Polymer Science, Akron University, Akron, Ohio
Ruth Pachter
Affiliation:
Materials Directorate, Wright Laboratory, WL/MLPJ. Wright Patterson AFB, Ohio 45433–7702
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Abstract

We report semi-empirical calculations of modified 3,3'-diethylthiacyanine iodide (DTC1), 3,3'-diethylthiacarbocyanine iodide (DTC3) and 3,3'-diethylthiadicarbocyanine iodide (DTC5), particularly with halogen substitution at the meso position in the polymethine bridge. Primarily we investigate geometrical changes and infer spectral trends from the molecular orbital levels. The semi-empirical calculations for the unsubstituted DTC3 agree well with an ab initio Hartree-Fock result. In all molecules multiple conformations are examined. Significant changes in dipole moments are noted between the cis and trans forms. Calculated electronic spectra at the CI singles level are compared to the measured spectra with reasonable agreement. Halogenation effects show a rotation of the benzthiazole groups out of planarity. We draw conclusions about consequent effects on solubility and excited state spectral changes.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 479: Symposium S – Materials for Optical Limiting II , 1997 , 319
Copyright
Copyright © Materials Research Society 1997

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