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  Home > JCE Print > Journal of Chemical Education > Issues > 2007  > December  >
In the Classroom
Molecular Modeling Exercises and Experiments
Predicting the Shifts of Absorption Maxima of Azulene Derivatives Using Molecular Modeling and ZINDO CI Calculations of UV–Vis Spectra
Wyona C. Patalinghug, Maharlika Chang, and Joanne Solis
Department of Chemistry, De La Salle University, Manila 1004, Philippines
Cover
December 2007
Vol. 84 No. 12
p. 1945
Abstract
The deep blue color of azulene is drastically changed by the addition of substituents such as CH3, F, or CHO. Computational semiempirical methods using ZINDO CI are used to model azulene and azulene derivatives and to calculate their UV–vis spectra. The calculated spectra are used to show the trends in absorption band shifts upon addition of electron-donating or electron-withdrawing groups at various carbon positions in azulene. The shifts of the absorption peaks may be predicted using the shapes of the HOMO, LUMO, and LUMO+1 of azulene, a non-alternant hydrocarbon. The predicted shifts of the absorption peaks are compared with those calculated by ZINDO CI.
Supplement
The HOMO, LUMO, and LUMO+1 energies, the HOMO–LUMO and HOMO–LUMO+1 energy gaps, and the plots of the variations of the energy gaps for the substituted azulenes are available.
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Citation
Patalinghug, Wyona C.; Chang, Maharlika; Solis, Joanne. J. Chem. Educ. 2007, 84, 1945.
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Keywords
Analogies / Transfer; Aromatic Compounds; Computational Chemistry; Computer-Based Learning; Laboratory Instruction; MO Theory; Molecular Modeling; Organic Chemistry; Physical Chemistry; Quantum Chemistry; Upper-Division Undergraduate; UV-Vis Spectroscopy
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History
Created:
Last Updated:
10/25/2007
10/31/2007
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