Porphyrin Protonation Studied by Magnetic Circular Dichroism
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F12%3A00376366" target="_blank" >RIV/61388963:_____/12:00376366 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jp2105192" target="_blank" >http://dx.doi.org/10.1021/jp2105192</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp2105192" target="_blank" >10.1021/jp2105192</a>
Alternative languages
Result language
angličtina
Original language name
Porphyrin Protonation Studied by Magnetic Circular Dichroism
Original language description
Magnetic circular dichroism (MCD) spectroscopy provides valuable information about electronic excited states : in molecules. The interpretation of spectra is however difficult, often requiring additional theoretical calculations to rationalize the observed signal Recent developments in time dependent density functional theory (TDDFT) bring hope that the applicability of MCD spectroscopy for chemical problems may be significantly extended. In this study, two modern analytical TDDFT implementations are compared and used to understand experimental MCD spectra of a model porphyrin system upon protonation. Changes in porphyrin geometry and electronic structure are related to MCD intensities by comparing the spectra of 5,10,15,20-tetraphenyl-21H;23H-porphyrintetrasulfonic acid (TPPS) measured at different pH values with the TDDFT calculations. Although the theoretical results slightly dependent on the chosen exchange-correlation functional, the computations provided MCD,curves that could wel
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry A
ISSN
1089-5639
e-ISSN
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Volume of the periodical
116
Issue of the periodical within the volume
1
Country of publishing house
US - UNITED STATES
Number of pages
6
Pages from-to
778-783
UT code for WoS article
000298978000083
EID of the result in the Scopus database
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