Predicting the shifts of absorption maxima of azulene derivatives using molecular modeling and ZINDO CI calculations of UV-vis spectra

Authors

Wyona C. Patalinghug, De La Salle University, Manila
Maharlika Chang, De La Salle University, Manila
Joanne Solis, De La Salle University, Manila

College

College of Science

Department/Unit

Chemistry

Document Type

Article

Source Title

Journal of Chemical Education

Volume

84

Issue

12

First Page

1945

Last Page

1947

Publication Date

1-1-2007

Abstract

This activity enables the students to qualitatively predict whether a substituent will cause a blue or red shift of the absorption peaks of azulene based on frontier molecular orbital shapes, although it does not quantitatively predict the magnitude of the shifts. Moreover, it allows the students to verify their predictions using computational chemistry, specifically ZINDO CI, which calculates the LTV-vis spectra of the azulene derivatives. The variations in the HOMO-LUMO and HOMO-LUMO+1 gaps can be plotted to further corroborate the predictions.

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Digitial Object Identifier (DOI)

10.1021/ed084p1945

Recommended Citation

Patalinghug, W. C., Chang, M., & Solis, J. (2007). Predicting the shifts of absorption maxima of azulene derivatives using molecular modeling and ZINDO CI calculations of UV-vis spectra. Journal of Chemical Education, 84 (12), 1945-1947. https://doi.org/10.1021/ed084p1945

Disciplines

Chemistry

Keywords

Computational chemistry; Adsorption; Molecular orbitals; Energy gap (Physics)

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