Substituent group effects on reorganization and activation energies: Theoretical study of charge transfer reaction through DNA

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The density functional theory (DFT) calculations (B3LYP) with aug-cc-pVDZ basis sets on various substituted neutral and radical cationic guanine-cytosine (GC*+) base pairs suggest that an electron-withdrawing ring deactivating substituent group like -NO2, -COOH attached to a G ring lowers the reorganization/activation energy values whereas an electron releasing ring activating group like -OH increases these values. An electron releasing, but a ring deactivating group -F, exhibits its effect in between the above two extreme cases. A weak electron releasing, ring activating methyl group, as well as substituent groups attached to C (cytosine)-ring show almost no effect.

Original languageEnglish (US)
Pages (from-to)154-159
Number of pages6
JournalChemical Physics Letters
Issue number4-6
StatePublished - Feb 12 2010


All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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