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Master's Dissertation
DOI
10.11606/D.75.2008.tde-15092008-094453
Document
Author
Full name
Ranylson Marcello Leal Savedra
Institute/School/College
Knowledge Area
Date of Defense
Published
São Carlos, 2008
Supervisor
Committee
Trsic, Milan (President)
Canduri, Fernanda
Mendonça, Cleber Renato
Title in Portuguese
Estudo de propriedades estruturais e eletrônicas de retinais e de retinais ligados à lisina via base de Schiff protonada
Keywords in Portuguese
bacteriorodopsina
QM/MM
retinais análogos
TDDFT
TDHF
todo-trans-retinal
ZINDO/S-CI
Abstract in Portuguese
As transições eletrônicas que apresenta as energias mais baixas no retinal e em quatro retinais sintéticos foram analisadas em dois diferentes ambientes: no vácuo e ligados à proteína bacterioopsina por uma base de Schiff protonada, utilizando diversos métodos de química teórica. Os resultados aqui apresentados fornecem indicativos de que três estados eletrônicos estão envolvidos na formação da primeira banda de absorção dos aldeídos, enquanto que, no caso dos compostos ligados à proteína apenas dois estados estariam envolvidos. As análises discutidas neste trabalho também sugerem uma possível explicação para o envolvimento de dois estados eletrônicos excitados no processo de fotoisomerização do retinal ligado à bacterioopsina.
Title in English
Study of the structural and electronic properties of retinals and retinals linked to lysine through a protonated Schiff base
Keywords in English
all-trans-retinal
bacteriorhodopsin
QM/MM
retinal analog
TDDFT
TDHF
ZINDO/S-CI
Abstract in English
Low-lying electronic transitions of retinal and of four synthetic retinals were analyzed in two different environments: in vacuum and linked to bacterioopsin through a protonated Schiff base, employing several methods of theoretical chemistry. The results here reported suggest that the first absorption band of the aldehydes involves three electronic states, while for the case of protein linked compounds, two states would be embraced. Our discussions also provided a possible explanation about the involvement of two electronic excited states in the photoisomerization process of retinal linked to bacterioopsin.
 
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Publishing Date
2008-09-16
 
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