Investigation of dissociative electron attachment to 2'-deoxycytidine-3'-monophosphate using DFT method and time dependent wave packet approach.
Effect of electron correlation on single strand breaks (SSBs) induced by low energy electron (LEE) has been investigated in a fragment excised from a DNA, viz., 2'-deoxycytidine-3'-monophosphate [3'-dCMPH] molecule in gas phase at DFT-B3LYP/6-31+G(d) accuracy level and using local complex potential based time dependent wave packet (LCP-TDWP) approach. The results obtained, in conjunction with our earlier investigation, show the possibility of SSB at very low energy (0.15 eV) where the LEE transfers from π∗ to σ∗ resonance state which resembles a S(N)2 type mechanism. In addition, for the first time, an indication of quantum mechanical tunneling in strand breaking is seen from the highest anionic bound vibrational state (χ(5)), which may have a substantial role during DNA damage.
Department of Chemistry, Indian Institute of Technology Guwahati, Guwahati 781 039, India.
Somnath
S
Bhowmick
Renjith
R
B
Manoj K
MK
Mishra
Manabendra
M
Sarma
D004247:DNA / Q000528:radiation effects*; D053904:DNA Breaks, Single-Stranded / Q000528:radiation effects*; D003843:Deoxycytidine Monophosphate / Q000737:chemistry*; D004583:Electrons; D004735:Energy Transfer; D011789:Quantum Theory
D003843:Deoxycytidine Monophosphate; D004247:DNA