Reorganization energy, activation energy, and mechanism of hole transfer process in DNA: A theoretical study

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

The density functional calculations with aug-cc-pVDZ basis sets on cationic guanine-cytosine (GC+) and adenine-thymine (AT+) base pairs suggest that the cationic charge is almost entirely localized on the G and A units with significant changes in the N-H and NO distances around the H-bonded area. While the calculated intramolecular reorganization energy (λv) for a GC base pair (0.75 eV) is remarkably larger than that for an isolated G base (0.49 eV), for the AT base pairs these values (0.44 and 0.40 eV) are almost the same. The gas phase activation energies (Ea) for GC+ GC→ GCGC+, AT+ AT→ ATAT+, and GC+ AT→ GCAT+ hole transfer processes are 0.19, 0.11, and 0.73 eV with rate constants of 1.69× 1011, 3.15× 1011, and 4.61 (0.168) s-1, respectively, at 298 K. An alternative mechanism of hole transfer has been proposed on the basis of energy barriers.

Original languageEnglish (US)
Article number075101
JournalJournal of Chemical Physics
Volume128
Issue number7
DOIs
StatePublished - Mar 3 2008

All Science Journal Classification (ASJC) codes

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

Fingerprint Dive into the research topics of 'Reorganization energy, activation energy, and mechanism of hole transfer process in DNA: A theoretical study'. Together they form a unique fingerprint.

Cite this