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|Title:||Investigation of dissociative electron attachment to 2 '-deoxycytidine-3 '-monophosphate using DFT method and time dependent wave packet approach|
|Publisher:||AMER INST PHYSICS|
|Citation:||JOURNAL OF CHEMICAL PHYSICS, 137(6)|
|Abstract:||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 pi* to sigma* 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 (chi(5)), which may have a substantial role during DNA damage. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4740461]|
|Appears in Collections:||Article|
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