Department of Chemistry University of Kentucky

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Department of Chemistry University of Kentucky Threshold Ionization of LaC5H8 Formed By La-Mediated Dehydrogenation of 1-Pentene Wenjin Cao, Yuchen Zhang, Dong-Sheng Yang Department of Chemistry University of Kentucky

Background and Motivations Metal activation of hydrocarbons plays an important role in organic synthesis and catalysis. Extensive studies on metal atoms reactions with hydrocarbons. Flow reactor kinetic studies Crossed molecular beam studies Few spectroscopic studies, little information about structures and electronic states of the intermediates and products, which is important in devising reaction mechanism. Carrol, J.J.; et al., J. Am. Chem. Soc. 1993, 115, 6962. Hinrichs, R.Z.; et al., J. Phys. Chem. A. 2003, 107, 9284.

? Our Project La [Xe]5d6s2 Hydrocarbons (Alkenes/Alkynes) PV Extraction Cans Detector Turbo Pump Diffusion Pump HV GV TOF Tube Reaction Chamber Spectroscopy Chamber HC 320 V/cm Ion Neutral Rydberg states He UV 320 V/cm 532 nm

Relative energy Nuclear coordinates ′ = 2 ′ = 0 ′ = 1 M+-L ′ =2 ′ =1 M+ ′ =0 ′′ = 0 M-L ′′ = 2 ′′ = 1 M ′′ = 0 0-0 2-0 0-0 2-0 1-0 1-0 1-0 2-0 0-0

Previous Studies in Our Group La My Project Pentenes, pentynes, etc.

TOF-MS at 238 nm LaC6H10 LaC7H10 LaC2H2 LaO LaC4H6 LaC3H4 LaC5H8

Comparison With Other Reactions La + 1-pentene LaC3H4 LaC4H6 LaO LaC2H2 LaC5H8 La + isoprene LaC2H2 LaC3H4 LaC5H8 LaO La + 1,4-pentadiene LaC3H4 LaC5H6 LaO C-C Bond Activation Adduct or Dehydrogenation

TOF-MS at 238 nm LaC6H10 LaC7H10 LaC2H2 LaO LaC4H6 LaC3H4 LaC5H8

LaC5H8 c b a 38984 d* -128 702 -268 818 516 580 120 158 412 -402 292

DFT Calculations: BPW91/def2QZVP 38984 Experimental 39320 [3,4] 1A←2A @250 K 40630 [1,2] 1A←2A @250 K 40834 [1,3] 1A←2A @250 K

38984/39320 516/522 (e) 402/378 407/393 (d) 268/278 290/287 (c) 158/156 (b) 128/134 120/126 (a) Experimental 1A←2A @250 K

Vibrational Modes Frequency (cm-1) Animation (a) 120 (d) 407 (b) 158

Reaction Mechanism -121.7 -143.2 -168.3 -158.5 -132.8 -155.2 -182.0 + -168.3 -158.5 -132.8 -155.2 -182.0 -193.9

Conclusions C-H activation (LaC5H8), C-C activation (LaC2H2, LaC3H4, LaC4H6), and C-C bond coupling (LaC6H10, LaC7H10) have been observed in the reaction of La with 1-pentene. Structure and electronic states of LaC5H8 have been identified. A reaction mechanism has been proposed. Thank You