Presentation is loading. Please wait.

Presentation is loading. Please wait.

Department of Chemistry University of Kentucky

Published byBirgit Andreasson Modified over 5 years ago

Similar presentations

Presentation on theme: "Department of Chemistry University of Kentucky"— Presentation transcript:

1 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

2 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.

3 ? 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

4 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

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

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

7 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

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

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

10 DFT Calculations: BPW91/def2QZVP
38984 Experimental 39320 [3,4] K 40630 [1,2] K 40834 [1,3] K

11 38984/39320 516/522 (e) 402/378 407/393 (d) 268/278 290/287 (c) 158/156 (b) 128/134 120/126 (a) Experimental K

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

13 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

14 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

Download ppt "Department of Chemistry University of Kentucky"

Similar presentations

PREFERRED METAL BINDING SITE OF ANILINE SUDESH KUMARI, BRAD SOHNLEIN, DILRUKSHI HEWAGE, and DONG-SHENG YANG University of Kentucky, Lexington, KY 40506-0055.

PREFERRED METAL BINDING SITE OF ANILINE SUDESH KUMARI, BRAD SOHNLEIN, DILRUKSHI HEWAGE, and DONG-SHENG YANG University of Kentucky, Lexington, KY
Vibrational Spectroscopy of Cold Molecular Ions Ncamiso Khanyile Ken Brown Lab School of Chemistry and Biochemistry June 2014.

Vibrational Spectroscopy of Cold Molecular Ions Ncamiso Khanyile Ken Brown Lab School of Chemistry and Biochemistry June 2014.
Titan’s Photochemical Model: Oxygen Species and Comparison with Triton and Pluto Vladimir Krasnopolsky Initial data: N 2 and CH 4 densities near the surface.

Titan’s Photochemical Model: Oxygen Species and Comparison with Triton and Pluto Vladimir Krasnopolsky Initial data: N 2 and CH 4 densities near the surface.
The Spectroscopy of UF and UF + Joshua Bartlett, Ivan Antonov, Dr. Michael Heaven Emory University, Department of Chemistry 1515 Dickey Drive, Atlanta.

The Spectroscopy of UF and UF + Joshua Bartlett, Ivan Antonov, Dr. Michael Heaven Emory University, Department of Chemistry 1515 Dickey Drive, Atlanta.
2 AB AB + + e AB* AB +* + e n h or n 1 h 1 + n 2 h 2 + : -absorption 1h  n h  -ionization Energy.

2 AB AB + + e AB* AB +* + e n h or n 1 h 1 + n 2 h 2 + : -absorption 1h  n h  -ionization Energy.
La-Mediated Bond Activation, Coupling, and Cyclization of 1,3-butadiene Probed by Mass-Analyzed Threshold Ionization Spectroscopy Department of Chemistry.

La-Mediated Bond Activation, Coupling, and Cyclization of 1,3-butadiene Probed by Mass-Analyzed Threshold Ionization Spectroscopy Department of Chemistry.
VIBRONIC SPECTROSCOPY OF THE PHENYLCYANOMETHYL RADICAL 6/23/11 1 DEEPALI N. MEHTA, NATHANAEL M. KIDWELL, JOSEPH A. KORN, AND TIMOTHY S. ZWIER 66 th International.

VIBRONIC SPECTROSCOPY OF THE PHENYLCYANOMETHYL RADICAL 6/23/11 1 DEEPALI N. MEHTA, NATHANAEL M. KIDWELL, JOSEPH A. KORN, AND TIMOTHY S. ZWIER 66 th International.
C-O and O-H Bond Activation of Methanol by Lanthanum Atom Ruchira Silva, Dilrukshi Hewage and Dong-Sheng Yang Department of Chemistry University of Kentucky.

C-O and O-H Bond Activation of Methanol by Lanthanum Atom Ruchira Silva, Dilrukshi Hewage and Dong-Sheng Yang Department of Chemistry University of Kentucky.
Fragmentation mechanisms for Methane induced by electron impact

Fragmentation mechanisms for Methane induced by electron impact
PULSED-FIELD IONIZATION ELECTRON SPECTROSCOPY OF Al-URACIL COMPLEX Sergiy Krasnokutski and Dong-Sheng Yang University of Kentucky, Lexington, KY 40506,

PULSED-FIELD IONIZATION ELECTRON SPECTROSCOPY OF Al-URACIL COMPLEX Sergiy Krasnokutski and Dong-Sheng Yang University of Kentucky, Lexington, KY 40506,
Anion Photoelectron Spectroscopic Studies of NbC 4 H 4 ‾, NbC 6 H 6 ‾ and NbC 6 H 4 ‾ Products of Flow Tube Reactions of Niobium with Butadiene Melissa.

Anion Photoelectron Spectroscopic Studies of NbC 4 H 4 ‾, NbC 6 H 6 ‾ and NbC 6 H 4 ‾ Products of Flow Tube Reactions of Niobium with Butadiene Melissa.
Evidence of Radiational Transitions in the Triplet Manifold of Large Molecules Haifeng Xu, Philip Johnson Stony Brook University Trevor Sears Brookhaven.

Evidence of Radiational Transitions in the Triplet Manifold of Large Molecules Haifeng Xu, Philip Johnson Stony Brook University Trevor Sears Brookhaven.
68th International Symposium on Molecular Spectroscopy Ohio State University June 17-21, 2013 Wei-Li Li, Tian Jian, Gary V. Lopez, and Lai-Sheng Wang Department.

68th International Symposium on Molecular Spectroscopy Ohio State University June 17-21, 2013 Wei-Li Li, Tian Jian, Gary V. Lopez, and Lai-Sheng Wang Department.
Ultraviolet Photodissociation Dynamics of the 3-Cyclohexenyl Radical Michael Lucas, Yanlin Liu, Jasmine Minor, Raquel Bryant, Jingsong Zhang Department.

Ultraviolet Photodissociation Dynamics of the 3-Cyclohexenyl Radical Michael Lucas, Yanlin Liu, Jasmine Minor, Raquel Bryant, Jingsong Zhang Department.
Vibrational and Geometric Structures of La 3 C 2 O and La 3 C 2 O + from MATI Spectra and ab initio Calculations Mourad ROUDJANE, Lu WU, and Dong-Sheng.

Vibrational and Geometric Structures of La 3 C 2 O and La 3 C 2 O + from MATI Spectra and ab initio Calculations Mourad ROUDJANE, Lu WU, and Dong-Sheng.
Electronic spectroscopy of Li(NH 3 ) 4 Nitika Bhalla, Luigi Varriale, Nicola Tonge and Andrew Ellis Department of Chemistry University of Leicester UK.

Electronic spectroscopy of Li(NH 3 ) 4 Nitika Bhalla, Luigi Varriale, Nicola Tonge and Andrew Ellis Department of Chemistry University of Leicester UK.
Pulsed Field Ionization-Zero Electron Kinetic Energy (PFI-ZEKE) Spectroscopy of Sc-C 6 H 5 X(X=F,CH 3,OH) Complexes Changhua Zhang, Serge A. Krasnokutskia.

Pulsed Field Ionization-Zero Electron Kinetic Energy (PFI-ZEKE) Spectroscopy of Sc-C 6 H 5 X(X=F,CH 3,OH) Complexes Changhua Zhang, Serge A. Krasnokutskia.
441 Chem Introduction to Spectroscopy CH-1 1. Introduction to Spectroscopy Set of methods where interaction of electromagnetic radiation with chemical.

441 Chem Introduction to Spectroscopy CH-1 1. Introduction to Spectroscopy Set of methods where interaction of electromagnetic radiation with chemical.
Electronic Transitions of Palladium Monoboride and Platinum Monoboride Y.W. Ng, H.F. Pang, Y. S. Wong, Yue Qian, and A. S-C. Cheung Department of Chemistry.

Electronic Transitions of Palladium Monoboride and Platinum Monoboride Y.W. Ng, H.F. Pang, Y. S. Wong, Yue Qian, and A. S-C. Cheung Department of Chemistry.
SPECTROSCOPY OF AND PHOTOINDUCED ELECTRON TRANSFER IN THE COMPLEXES OF C 2 H 4 WITH I AND I 2 Lisa George, Aimable Kalume, and Scott A. Reid Department.

SPECTROSCOPY OF AND PHOTOINDUCED ELECTRON TRANSFER IN THE COMPLEXES OF C 2 H 4 WITH I AND I 2 Lisa George, Aimable Kalume, and Scott A. Reid Department.

Similar presentations

Ads by Google