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Structural analysis of a dithiosquarylium dye

Authors
Journal
Dyes and Pigments
0143-7208
Publisher
Elsevier
Publication Date
Volume
42
Issue
3
Identifiers
DOI: 10.1016/s0143-7208(99)00027-3
Keywords
  • Dithiosquarylium Dye (Dtsq)
  • Mopac
  • Structural Analysis
  • Solvatochromism

Abstract

Abstract The MOPAC PM3 approach is used to study the structure of a dithiosquarylium dye (DTSQ). It was shown that the X-ray structure and the calculated results, are in good agreement. From the experimental and calculated structure of DTSQ, DTSQ-I is a more stables tructure than DTSQ-II. The structural analysis suggests that the DTSQ is extensively bond delocalized with relatively small torsion angles of 5°.

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