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

• المؤلفون الرئيسيون: Patalinghug, Wyona C., Chang, Maharlika, Solis, Joanne
• التنسيق: text
• منشور في: Animo Repository 2007
• الموضوعات: Computational chemistry; Adsorption; Molecular orbitals; Energy gap (Physics); Chemistry
• الوصول للمادة أونلاين: https://animorepository.dlsu.edu.ph/faculty_research/3754; https://animorepository.dlsu.edu.ph/context/faculty_research/article/4756/type/native/viewcontent/ed084p1945.html

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...