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

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...

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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
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Institution:	De La Salle University

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spelling	oai:animorepository.dlsu.edu.ph:faculty_research-47562021-10-11T08:01:48Z 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 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. 2007-01-01T08:00:00Z text text/html https://animorepository.dlsu.edu.ph/faculty_research/3754 info:doi/10.1021/ed084p1945 https://animorepository.dlsu.edu.ph/context/faculty_research/article/4756/type/native/viewcontent/ed084p1945.html Faculty Research Work Animo Repository Computational chemistry Adsorption Molecular orbitals Energy gap (Physics) Chemistry
institution	De La Salle University
building	De La Salle University Library
continent	Asia
country	Philippines Philippines
content_provider	De La Salle University Library
collection	DLSU Institutional Repository
topic	Computational chemistry Adsorption Molecular orbitals Energy gap (Physics) Chemistry
spellingShingle	Computational chemistry Adsorption Molecular orbitals Energy gap (Physics) Chemistry Patalinghug, Wyona C. Chang, Maharlika Solis, Joanne Predicting the shifts of absorption maxima of azulene derivatives using molecular modeling and ZINDO CI calculations of UV-vis spectra
description	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.
format	text
author	Patalinghug, Wyona C. Chang, Maharlika Solis, Joanne
author_facet	Patalinghug, Wyona C. Chang, Maharlika Solis, Joanne
author_sort	Patalinghug, Wyona C.
title	Predicting the shifts of absorption maxima of azulene derivatives using molecular modeling and ZINDO CI calculations of UV-vis spectra
title_short	Predicting the shifts of absorption maxima of azulene derivatives using molecular modeling and ZINDO CI calculations of UV-vis spectra
title_full	Predicting the shifts of absorption maxima of azulene derivatives using molecular modeling and ZINDO CI calculations of UV-vis spectra
title_fullStr	Predicting the shifts of absorption maxima of azulene derivatives using molecular modeling and ZINDO CI calculations of UV-vis spectra
title_full_unstemmed	Predicting the shifts of absorption maxima of azulene derivatives using molecular modeling and ZINDO CI calculations of UV-vis spectra
title_sort	predicting the shifts of absorption maxima of azulene derivatives using molecular modeling and zindo ci calculations of uv-vis spectra
publisher	Animo Repository
publishDate	2007
url	https://animorepository.dlsu.edu.ph/faculty_research/3754 https://animorepository.dlsu.edu.ph/context/faculty_research/article/4756/type/native/viewcontent/ed084p1945.html
_version_	1767195970687205376

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

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