Presentation is loading. Please wait.

Presentation is loading. Please wait.

Spectroscopic Characterization of Isomerization Transition States

Published byRenata Kuczyńska Modified over 5 years ago

Similar presentations

Presentation on theme: "Spectroscopic Characterization of Isomerization Transition States"— Presentation transcript:

1 Spectroscopic Characterization of Isomerization Transition States
1D MEIP picture (fancy, somehow) Joshua H. Baraban, P. Bryan Changala, Georg Ch. Mellau, John F. Stanton, Anthony J. Merer, and Robert W. Field

2 S1 C2H2 cis-trans J. H. Baraban, P. B. Changala, G. Ch. Mellau, J. F. Stanton, A. J. Merer, and R. W. Field. Science, 350(6266):1338–1342, 2015.

3 Excitation in v3 distorts bending polyads
Steeves et. al., J. Mol. Spec., 256, 256, 2009.

4 Quasilinearity Model is a Gaussian bump in a harmonic well, cylindrically symmetric ωeff “dips” at the barrier energy Levels with K≠0 dip less because they avoid the linear geometry Mention HCP work by Child and Jacobson R. N. Dixon. Trans. Faraday Soc., 60:1363–1368, 1964.

5

6 Long Range Regimes Harmonic Oscillator LeRoy-Bernstein
Morse Oscillator Double Minimum

7 Barrier Height ETS= 5091 ± 33 cm-1 EOM-CCSDTQ/ANO1: 5105 cm-1
J. H. Baraban, D. A. Matthews, and J. F. Stanton. JCP, 144(11):111102, 2016.

8 Spectator Modes

9 S0 HCN - HNC

10 Transition State Information
Quadratic Fit vs. 𝓁: 11.1 ± 0.9 cm-1 Ab initio TS geometry: 12.2 cm-1

11 Transition State Theory

12 Transition State Theory
Chemistry 101 Reaction Coordinate Transition State Theory “Throughout the 20th century it was a cornerstone of mechanistic analysis that we could never “see” a transition state we remain in the classical situation in which it is experimentally impossible to characterize a transition state.” Anslyn & Dougherty, Modern Physical Organic Chemistry, 2004.

13 Acknowledgements Field Group Members: Collaborators: Bob Field
Bryan Changala Annelise Beck Julia Berk Dr. Adam Steeves Dr. Hans Bechtel Collaborators: Dr. G. Ch. Mellau Prof. J. F. Stanton Prof. A. J. Merer Dr. J. T. Hougen Prof. A. G. Suits Dr. D. A. Matthews Funding DOE NSF GRFP Humboldt Foundation Tony Colombo Prof. Wilton Virgo Barratt Park Dr. Kyle Bittinger Rachel Shaver Monika Ciuba David Grimes Dr. Vladimir Petrovic Yan Zhou Jun Jiang Dr. Kirill Kuyanov Peter Richter Dr. Steve Coy

14 Effect of Barrier Shape

Download ppt "Spectroscopic Characterization of Isomerization Transition States"

Similar presentations

Conformer selective and vibrationally mediated photodissociation dynamics of propanal cation Lei Shen, Myunghwa Kim, Bailin Zhang, Arthur G. Suits Department.

Conformer selective and vibrationally mediated photodissociation dynamics of propanal cation Lei Shen, Myunghwa Kim, Bailin Zhang, Arthur G. Suits Department.
Conical Intersections between Vibrationally Adiabatic Surfaces in Methanol Mahesh B. Dawadi and David S. Perry Department of Chemistry, The University.

Conical Intersections between Vibrationally Adiabatic Surfaces in Methanol Mahesh B. Dawadi and David S. Perry Department of Chemistry, The University.
Extended permutation-inversion groups for simultaneous treatment of the rovibronic states of trans-acetylene, cis-acetylene, and vinylidene Jon T. Hougen.

Extended permutation-inversion groups for simultaneous treatment of the rovibronic states of trans-acetylene, cis-acetylene, and vinylidene Jon T. Hougen.
Patterns of Broken Patterns RWF, Barratt Park, Bryan Changala, Josh Baraban, John Stanton, and Anthony Merer.

Patterns of Broken Patterns RWF, Barratt Park, Bryan Changala, Josh Baraban, John Stanton, and Anthony Merer.
Selective population of Core Nonpenetrating Rydberg states David Grimes, Yan Zhou, Timothy J Barnum, Ethan Klein, Robert Field Department of Chemistry,

Selective population of Core Nonpenetrating Rydberg states David Grimes, Yan Zhou, Timothy J Barnum, Ethan Klein, Robert Field Department of Chemistry,
Lan Cheng and John Stanton Department of Chemistry,

Lan Cheng and John Stanton Department of Chemistry,
Reaction Forensics: Using a variety of spectroscopic techniques to elucidate reaction mechanisms Steve Rowling, Brianna Heazlewood and Scott KABLE guest.

Reaction Forensics: Using a variety of spectroscopic techniques to elucidate reaction mechanisms Steve Rowling, Brianna Heazlewood and Scott KABLE guest.
SUBMILLIMETER-WAVE ROTATIONAL SPECTRA OF DNC T. Amano Department of Chemistry and Department of Physics and Astronomy The University of Waterloo.

SUBMILLIMETER-WAVE ROTATIONAL SPECTRA OF DNC T. Amano Department of Chemistry and Department of Physics and Astronomy The University of Waterloo.
SEMI-CLASSICAL TRANSITION STATE THEORY APPLIED TO MULTIWELL CALCULATIONS ON THE OH+CO →H+CO 2 REACTION Ralph E. Weston Jr. a, Thanh Lam Nguyen b, John.

SEMI-CLASSICAL TRANSITION STATE THEORY APPLIED TO MULTIWELL CALCULATIONS ON THE OH+CO →H+CO 2 REACTION Ralph E. Weston Jr. a, Thanh Lam Nguyen b, John.
Vibrational Relaxation of CH 2 ClI in Cold Argon Amber Jain Sibert Group 1.

Vibrational Relaxation of CH 2 ClI in Cold Argon Amber Jain Sibert Group 1.
Invisible electronic states and their dynamics revealed by perturbations Anthony J. Merer Institute of Atomic and Molecular Sciences, Taipei, Taiwan University.

Invisible electronic states and their dynamics revealed by perturbations Anthony J. Merer Institute of Atomic and Molecular Sciences, Taipei, Taiwan University.
1 The Structure and Ring Puckering Barrier of Cyclobutane: A Theoretical Study Sotiris S. Xantheas, Thomas A. Blake Environmental Molecular Sciences Laboratory.

1 The Structure and Ring Puckering Barrier of Cyclobutane: A Theoretical Study Sotiris S. Xantheas, Thomas A. Blake Environmental Molecular Sciences Laboratory.
Meng Huang and Anne B. McCoy Department of Chemistry and Biochemistry The Ohio State Univerisity.

Meng Huang and Anne B. McCoy Department of Chemistry and Biochemistry The Ohio State Univerisity.
Perturbations I Have Known and Loved Robert W. Field June 21, 2011 66 th International Symposium on Molecular Spectroscopy Columbus, Ohio.

Perturbations I Have Known and Loved Robert W. Field June 21, th International Symposium on Molecular Spectroscopy Columbus, Ohio.
Electronic Structure of Oxyallyl Diradical: A Photoelectron Spectroscopic Study Takatoshi Ichino, Rebecca L. Hoenigman, Adam J. Gianola, Django H. Andrews,

Electronic Structure of Oxyallyl Diradical: A Photoelectron Spectroscopic Study Takatoshi Ichino, Rebecca L. Hoenigman, Adam J. Gianola, Django H. Andrews,
Electronic spectroscopy of CHBr and CDBr Chong Tao, Calvin Mukarakate, Mihaela Deselnicu and Scott A. Reid Department of Chemistry, Marquette University.

Electronic spectroscopy of CHBr and CDBr Chong Tao, Calvin Mukarakate, Mihaela Deselnicu and Scott A. Reid Department of Chemistry, Marquette University.
Electronic Spectroscopy of DHPH Revisited: Potential Energy Surfaces along Different Low Frequency Coordinates Leonardo Alvarez-Valtierra and David W.

Electronic Spectroscopy of DHPH Revisited: Potential Energy Surfaces along Different Low Frequency Coordinates Leonardo Alvarez-Valtierra and David W.
Spectroscopic signatures of bond- breaking internal rotation in HCP. Mark S Child and Matt P Jacobson Oxford University UK UK EPSRC.

Spectroscopic signatures of bond- breaking internal rotation in HCP. Mark S Child and Matt P Jacobson Oxford University UK UK EPSRC.
A Practical Procedure for ab initio Determination of Vibrational Spectroscopic Constants, Resonances, and Polyads William F. Polik Hope College, Holland,

A Practical Procedure for ab initio Determination of Vibrational Spectroscopic Constants, Resonances, and Polyads William F. Polik Hope College, Holland,
Int. Symp. Molecular Spectroscopy Ohio State Univ., 2005 The Ground State Four Dimensional Morphed Potentials of HBr and HI Dimers Collaborator: J. W.

Int. Symp. Molecular Spectroscopy Ohio State Univ., 2005 The Ground State Four Dimensional Morphed Potentials of HBr and HI Dimers Collaborator: J. W.

Similar presentations

Ads by Google