Tridentate Binding Structure of Cu-(2,2:6,2  -Terpyridine) XU WANG and DONG-SHENG YANG Department of Chemistry, University of Kentucky, Lexington, KY,

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Tridentate Binding Structure of Cu-(2,2:6,2  -Terpyridine) XU WANG and DONG-SHENG YANG Department of Chemistry, University of Kentucky, Lexington, KY, XU WANG and DONG-SHENG YANG Department of Chemistry, University of Kentucky, Lexington, KY, 40506

MotivationsMotivations  Terpyridine:  One of the most used ligands for construction of supramolecular systems;  Important ligand in testing catalytic activity, coordination chemistry, organometallic and photochemistry;  High binding affinity towards transition metal.  Metal complexes:  Polymers, surface;  Electronic and optical properties: solar cell, nano- devices…

Cu-PyridineCu-Pyridine AIE: cm -1

Cu-(2,2 ’ -Bipyridine) AIE: cm -1

2,2:6,2  -Terpyridine

MethodologyMethodology  Laser ablation  Time-of-flight mass spectrometry (TOF-MS)  Photoionization efficiency (PIE) spectroscopy  Zero electron kinetic energy (ZEKE) photoelectron Spectroscopy  Calculations: B3LYP/6-311+G(d,p)  Simulations: Franck-Condon and harmonic approximations

Schematic Diagram of PFI-ZEKE Apparatus

ZEKE Spectrum of Cu-(2,2:6,2  -Terpyridine) AIE: cm cm -1 ! 0-0

I I II III IV II I: trans-trans II: trans-gauche III: gauche-gauche (C 2 ) IV: gauche-guache (C s )   PES of 2,2:6,2  -Terpyridine A B C

trans-transtrans-gauchegauche-gauchegauche-gauche PG C 2v C1C1C1C1 C2C2C2C2 CsCsCsCs E e (kJ mol -1 ) Dipole (debye)  ’ (  )  ” (  ) Conformers of 2,2:6,2  -Terpyridine

ΔE e /cm -1 2 B 1 C 2v T B MIMI M II M III

1 A ’, C s 2 B 1, C 2v 9º9º9º9º

B MIMI M II M III ZEKE Experimental and Simulated Spectra of Five Isomers

T ZEKE B MIMI M II M III

Experimental and Simulated Spectra of Cu-(2,2:6,2  -Terpyridine) AIE: cm cm -1 ?? ? ? ?

Observed Vibrations Mid-ring o.p. rock, a, 26 cm -1

Cu + -N(side) stretch, a, 114 cm -1 rings distortion, a, 1089 cm -1 Observed Vibrations H atoms swing I, a, 1438 cm -1 H atoms swing II, a, 1493 cm -1

Cu-pyridine Cu-(2,2-bipyridine) Cu-(2,2:6,2  -terpyridine) Binding modeMonodentateBidentate Tridentate AIE, cm D 0 / D 0 +, kJ mol / / /517.2 Cu-N, Å , 2.006, Cu + -N, Å , 2.054, A1←2A11A1←2A1 1A1←2B11A1←2B1 1 A’← 2 B 1 SummarySummary

To be continued…