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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

  • Czech description

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

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

  • 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