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. Author manuscript; available in PMC: 2014 Feb 27.

Published in final edited form as: J Am Chem Soc. 2013 Feb 14;135(8):3121–3135. doi: 10.1021/ja310650n

B3LYP/6-31G** calculated potential energy surface for the OH transfer from C5 to C6 atoms of hydrated T_NH(5OH)• with respect to the change of dihedral angle Φ (C5-C4-C6-C5') of thymine ring. The structures at the beginning (ca.-32°) and end (ca. 15°) are fully optimized. The up and down arrows at C5 show the movement of C5 atom with respect to C4, C6, and C5' atoms. The energies (kcal/mol) were calculated in the gas phase () and in PCM (). The variation of spin density distribution along the PES is also shown at some chosen points, for details see supporting information Table T1.

Inline graphic — B3LYP/6-31G** calculated potential energy surface for the OH transfer from C5 to C6 atoms of hydrated T_NH(5OH)• with respect to the change of dihedral angle Φ (C5-C4-C6-C5') of thymine ring. The structures at the beginning (ca.-32°) and end (ca. 15°) are fully optimized. The up and down arrows at C5 show the movement of C5 atom with respect to C4, C6, and C5' atoms. The energies (kcal/mol) were calculated in the gas phase () and in PCM (). The variation of spin density distribution along the PES is also shown at some chosen points, for details see supporting information Table T1.