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

• Main Authors: Patalinghug, Wyona C., Chang, Maharlika, Solis, Joanne
• Format: text
• Published: Animo Repository 2007
• Subjects: Computational chemistry; Adsorption; Molecular orbitals; Energy gap (Physics); Chemistry
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/3754; https://animorepository.dlsu.edu.ph/context/faculty_research/article/4756/type/native/viewcontent/ed084p1945.html
• Institution: De La Salle University

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...