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Master's Dissertation
DOI
10.11606/D.43.2016.tde-11012016-152800
Document
Author
Full name
Eduardo Díaz Suárez
E-mail
Institute/School/College
Knowledge Area
Date of Defense
Published
São Paulo, 2015
Supervisor
Committee
Petrilli, Helena Maria (President)
Carbonari, Artur Wilson
Eleno, Luiz Tadeu Fernandes
Title in Portuguese
Simulações computacionais de moléculas com aplicações em biociências
Keywords in Portuguese
Biomoléculas
Estrutura eletrônica
Interações hiperfinas
Porfirinas.
Abstract in Portuguese
In the present work we performed electronic structure calculations within the Kohn-Sham scheme of the density functional theory (DFT). We studied two molecules with potential applications in life sciences and medicine: ferrioxamine B and 5,10,15,20-tetrakis(1-methyl-4-pyridyl)-21H,23H (TMPyP) porphyrin. We used different methods and different exchange and correlation functionals, analyzing optical and vibrational properties and hyperfine interactions. In the case of ferrioxamine B, results in the crystalline phase (molecular crystal), and gas phase were compared with experimental results obtained using Mössbauer spectroscopy from the literature. We analyzed hyperfine parameters such as the electric quadrupole splitting, asymmetry parameter, hyperfine field and isomer shift. In the case of TMPyP porphyrin we analyzed vibrational properties in the gas phase and optical properties. For the electronic absorption, solvent effects and electronic charges states were analyzed.
Title in English
Computational simulations of molecules with biosciences applications
Keywords in English
biomolecules
Electronic structure
hyperfine interactions
Porphyrins.
Abstract in English
In the present work we performed electronic structure calculations within the Kohn-Sham scheme of the density functional theory (DFT). We studied two molecules with potential applications in life sciences and medicine: ferrioxamine B and 5,10,15,20-tetrakis(1-methyl-4-pyridyl)-21H,23H (TMPyP) porphyrin. We used different methods and different exchange and correlation functionals, analyzing optical and vibrational properties and hyperfine interactions. In the case of ferrioxamine B, results in the crystalline phase (molecular crystal), and gas phase were compared with experimental results obtained using Mössbauer spectroscopy from the literature. We analyzed hyperfine parameters such as the electric quadrupole splitting, asymmetry parameter, hyperfine field and isomer shift. In the case of TMPyP porphyrin we analyzed vibrational properties in the gas phase and optical properties. For the electronic absorption, solvent effects and electronic charges states were analyzed.
 
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Publishing Date
2016-02-04
 
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