Department of Chemistry, University of Kentucky, Lexington, KY, 40506

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Department of Chemistry, University of Kentucky, Lexington, KY, 40506 Pulsed-Field Ionization Electron Spectroscopy of Copper-Diazine Complexes XU WANG, JUNG SUP LEE and DONG-SHENG YANG Department of Chemistry, University of Kentucky, Lexington, KY, 40506

Motivations C4H4N2: important constituents of natural and synthetic compounds; e.g.: DNA, RNA ; / binding ability; Binding effects of mutual N positions. (a) pyrazine (D2h) 0.00 D (b) pyrimidine (C2v) 2.33 D (c) pyridazine (C2v) 4.22 D

Schematic Diagram of PFI-ZEKE Apparatus

Cu-Pyrazine ZEKE/He a 0-0 * * * AIE: 46038(5) a: 265

Cu-Pyrazine ZEKE/He a b 0-0 * * * AIE: 46038(5) a: 265 b: 906

Cu-Pyrazine ZEKE/He a b 0-0 * * * AIE: 46038(5) a: 265 b: 906

Theoretical Structures of Cu-Pyrazine 1 imaginary frequency -structure 1.867 Å E = 110.7 kJ/mol 2.011 Å 1.909 Å -structure Neutral Ion

Cu-Pyrazine AIE: 46038 a: 265 b: 906 b a * * * (a) ZEKE/He 0-0 * * * (a) ZEKE/He (b) 1A1-2A1, 80 K

Cu-Pyrazine AIE: 46038 10+: 265 8+: 906 * * * (a) ZEKE/He 0-0 * * * (a) ZEKE/He (b) 1A1-2A1, 80 K

Observed Vibrations Cu-pyrazine stretch, 10+/ 10, a1, 265/190 cm-1 Cu-pyrazine o.p. bend 18+/ 18, b1, 115/74 cm-1 ring i.p. breath 8+, a1, 906 cm-1

Cu-Pyrimidine ZEKE/He * * * 0-0

Cu-Pyrimidine ZEKE/He AIE: 45332(5) a: 270 a * * * 0-0

Cu-Pyrimidine ZEKE/He AIE: 45332(5) a: 270; b: 160 a b 0-0

Cu-Pyrimidine He Ar:He = 1:1

Theoretical Structures of Cu-Pyrimidine 2.035Å 3.416 Å E = 105.9 kJ/mol E = 281.1 kJ/mol 2.021 Å 1.908 Å -structure Neutral Ion

Cu-Pyrimidine AIE: 45332 a: 270 b: 160 a b * * * (a) ZEKE/He 0-0 (a) ZEKE/He (b) 1A-2A, 80 K (c) 1A-2A, 80 K

Cu-Pyrimidine AIE: 45332 18+: 270 19+: 160 * * * (a) ZEKE/He 0-0 (a) ZEKE/He (b) 1A-2A, 80 K (c) 1A-2A, 80 K

Cu-Pyrimidine AIE: 45332 18+: 270 19+: 160 (a) ZEKE/(Ar:He=1:1) 0-0 (a) ZEKE/(Ar:He=1:1) (b) 1A-2A, 10 K

Cu-pyrimidine o.p. bend a Observed Vibrations Cu-pyrimidine stretch, 18+/ 18, a, 270/189 cm-1 Cu-pyrimidine i.p. bend 19+/ 19, a, 160/151 cm-1 Cu-pyrimidine o.p. bend a 27+ - 27 = 38 cm-1

Cu-Pyridazine ZEKE/He AIE: 43054(5) a: 273 b: 131 b a 0-0

Cu-Pyridazine ZEKE/He AIE: 43054(5) a: 273 b: 131 b a 0-0

Cu-Pyridazine ZEKE/He AIE: 43054(5) a: 273 b: 131 b a 0-0

Theoretical Structures of Cu-Pyridazine 1 imaginary frequency -structure 1.983 Å E = 143.7 kJ/mol 2.000 Å 1.904 Å -structure 118 108 Neutral Ion

Cu-Pyridazine AIE: 43054 a: 273 b: 131 a b (a) ZEKE/He 0-0 (b) 1A-2A, 80 K

Cu-Pyridazine AIE: 43054 18+: 273 19+: 131 (a) ZEKE/He 0-0 (b) 1A-2A, 80 K

Cu-Pyridazine AIE: 43054 18+: 273 19+: 131 (a) ZEKE/He 0-0 (b) 1A-2A 80 K

Observed Vibrations Cu-pyridazine stretch, 18+/ 18, a, 273/192 cm-1 Cu-pyridazine i.p. bend 19+/ 19, a, 131/123 cm-1 Cu-pyridazine o.p. bend a, 27+ - 27 = 38 cm-1

Summary Cu-pyrazine Cu-pyrimidine Cu-pyridazine -structure AIE, eV 46038(5) 45332(5) 43054(5) D0 , kJ mol-1 48.5 46.4 56.2 D0+ , kJ mol-1 243.2 249.6 286.6 Cu-N, Å 2.011 2.021 2.000 Cu+-N, Å 1.909 1.908 1.904 Cu+/Cu-L stretch, cm-1 265/190 270/189 273/192 1A1←2A1 1A←2A

Thank you!