Reorganization, activation and ionization energies for hole transfer reactions through inosine-cytosine, 2-aminopurine - Thymine, adenine-thymine, and guanine-cytosine base pairs: A computational study

Research output: Contribution to journalArticle

5 Scopus citations

Abstract

Ionization energies of purine and pyrimidine bases and their base pairs are calculated together with the reorganization energies for hole transfer through DNA bases by applying the B3LYP/6-311++G** method. The results suggest that the vertical ionization energy (VIE) is the maximum for inosine-cytosine (IC, 8.02ev) followed by adenine-thymine (AT, 7.88ev), 2-aminopurine-thymine (ApT, 7.72ev) and guanine-cytosine (GC, 7.29ev) base pairs. The adiabatic ionization energy (AIE) values for IC and AT are the same (7.70ev) followed by ApT (7.52ev) and GC (6.92ev). Among the barrier heights calculated, the GC→AT (or G→A) hole transfer involves the maximum barrier height (0.723ev) followed by G→I (0.686ev). The A→A hole transfer involves the smallest barrier (0.106ev).

Original languageEnglish (US)
Pages (from-to)136-139
Number of pages4
JournalComputational and Theoretical Chemistry
Volume1013
DOIs
StatePublished - Jun 1 2013

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Reorganization, activation and ionization energies for hole transfer reactions through inosine-cytosine, 2-aminopurine - Thymine, adenine-thymine, and guanine-cytosine base pairs: A computational study'. Together they form a unique fingerprint.

  • Cite this