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ERIC Number: EJ820890
Record Type: Journal
Publication Date: 2007-Dec
Pages: 3
Abstractor: As Provided
Reference Count: 16
ISBN: N/A
ISSN: ISSN-0021-9584
Predicting the Shifts of Absorption Maxima of Azulene Derivatives Using Molecular Modeling and ZINDO CI Calculations of UV-Vis Spectra
Patalinghug, Wyona C.; Chang, Maharlika; Solis, Joanne
Journal of Chemical Education, v84 n12 p1945-1947 Dec 2007
The deep blue color of azulene is drastically changed by the addition of substituents such as CH[subscript 3], 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. (Contains 4 figures and 1 table.)
Division of Chemical Education of the American Chemical Society. Subscription Department, P.O. Box 1267, Bellmawr, NJ 08099-1267. Tel: 800-691-9846; Tel: 856-931-5825; Fax: 856-931-4115; e-mail: jchemed@egpp.com; Web site: http://www.jce.divched.org
Publication Type: Journal Articles; Reports - Descriptive
Education Level: N/A
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A