PULSED-FIELD IONIZATION ELECTRON SPECTROSCOPY OF Al-URACIL COMPLEX Sergiy Krasnokutski and Dong-Sheng Yang University of Kentucky, Lexington, KY 40506,

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PULSED-FIELD IONIZATION ELECTRON SPECTROSCOPY OF Al-URACIL COMPLEX Sergiy Krasnokutski and Dong-Sheng Yang University of Kentucky, Lexington, KY 40506, USA $ National Science Foundation $

Motivation: metal interaction with structural components of nucleic acids

Background 1. a) M.T. Rodgers et al., J. Am. Chem. Soc. 2000, 122, b) B.A. Cerda et al., J. Am. Chem. Soc. 1996, 118, a) D.B. Pedersen et al., J. Am. Chem. Soc. 2002, 124, b) D.B. Pedersen et al., J. Phys. Chem. A 2003, 107, S. Hoyau et al., J. Am. Chem. Soc. 1999, 121, Threshold collision-induced dissociation a) Li +, Na +, K + with uracil, thymine, and adenine b) Li +, Na +, and K + binding to the DNA and RNA nucleobases. 2. Photoionization efficiency spectra a b Al-Cytosine Al-Guanine Na + (Uracil ) + Xe

Tautomers and Energies (kcal/mol) of Uracil N1O2,  E=19.9 (19.8) 1,  E=0 N3O4,  E=12.4 (12.1) N1O4,  E=21.9 (21.8)N3O2,  E=19.8 (19.8) N1N3,  E=15.0 (14.4)N1N3`,  E=13.8 (14.2) N1O2`,  E=11.6 (11.4) B3LYP/6-311+G(d,p) (B3P86/6-311+G(d,p)) B3LYP/6-311+G(d,p) (B3P86/6-311+G(d,p))

N1O2N1,  E=34.7 (34.2)N3O4N3,  E=11.0 (8.5)N1O4N1,  E=13.0 (10.8) N3O2N3,  E=14.4 (13.2) 1O4,  E=0 1O2,  E=18.0 (18.2)1CC,  E=23.4 (20.3) N1N3N1,  E=26.1 (26.2) N1N3N3,  E=29.3 (28.9) Tautomers and Energies (kcal/mol) of Al-Uracil B3LYP/6-311+G(d,p) (B3P86/6-311+G(d,p)) B3LYP/6-311+G(d,p) (B3P86/6-311+G(d,p))

1O2,  E=6.5 (6.3) N1O2N1,  E=30.0 (33.9) N3O4O2,  E=6.8 (6.5) N1O4O2,  E=10.0 (9.7) N3O2O4,  E=4.5 (4.3) 1O4,  E=0 N1N3N3,  E=27.6 (27.7) N1N3N1,  E=18.1 (18.1) Tautomers and Energies (kcal/mol) of Al + -Uracil B3LYP/6-311+G(d,p) (B3P86/6-311+G(d,p)) B3LYP/6-311+G(d,p) (B3P86/6-311+G(d,p))

Al + Stabilization of High Energy Tautomers  E (kcal/mol) 0 1 N3O UracilAl + Uracil N1O2` O4 N1O2N1 N3O2O4 4.5

ZEKE Experimental Setup

Mass and PIE Spectra of Al-Uracil

Experimental and Simulated Spectra of Al  Uracil Tautomers B3LYP/6-311+G(d,p) IE=43261 cm -1 IE=43064 (7) cm -1 IE=39087 cm -1 IE=39908 cm -1 IE=41152 cm -1

Experimental and Simulated Spectra 303experimentB3LYPB3P Vibrational intervals (cm -1 )

Experimental and Simulated Spectra

Li-Thymine and Li-Uracil Complexes IE = 33386(7) IE = 33910(7)

 Metal binding to the O4 atom of uracil and thymine.  Density functional theory gives good agreement with the experiment.  Al + ion stabilizes unusual tautomeric forms. Conclusions