Victoria P. Barber and Josh J. Newby TK14 Department of Chemistry and Biochemistry, Swarthmore College Swarthmore, PA 19081 Spectroscopic characterization.

Slides:

Advertisements

Similar presentations

Conformation Specific Spectroscopic Investigation of β- and α/β-peptides: Insight Into The Amide I and Amide II Spectral Signatures William H. James III,

Advertisements

Talitha M. Selby, Jasper R. Clarkson, H. Daniel Lee, and Timothy S. Zwier Isomer Specific Spectroscopy and Conformational Energetics of ortho-, meta-,

Rotationally-resolved infrared spectroscopy of the polycyclic aromatic hydrocarbon pyrene (C 16 H 10 ) using a quantum cascade laser- based cavity ringdown.

Conformational isomerization of bis-(4-hydroxyphenyl)methane in a supersonic jet expansion. Part II: Internal mixing and low barrier potential energy surface.

Condensed phase vs. Isolated gas phase spectra Solution phase A A A A A A W W W W W WW W W W W W W W W W W W: water A: sample ( nm) ( nm) Isolated.

5/23/2015 International Symposium on Molecular Spectroscopy : 65th Meeting 1 DOUBLY HYDROGEN BONDED BIS-(4-HYDROXYPHENYL)METHANE DIMERS. Chirantha P. Rodrigo,

The ultraviolet spectroscopy of phenylcyclopentene and phenylcyclopentadiene. Josh J. Newby, Ching-Ping Liu, Christian Müller and Timothy S. Zwier FD02.

Laser Induced Fluorescence Structural information about the ground and excited states of molecules. Excitation experiments  Excited state information.

Vibronic Spectroscopy of Jet-Cooled 1,4-Phenylene Diisocyanide 6/21/11 1 DEEPALI N. MEHTA, ANNA K. GUTBERLET, AND TIMOTHY S. ZWIER 66 th International.

Spectroscopic Investigation of o-, m-, and p-Cyanostyrenes International Symposium for Molecular Spectroscopy FE-12 Joseph A. Korn †, Stephanie N. Knezz.

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.

Fluorescence spectroscopy of jet- cooled phenylvinylacetylene in its ground and first excited states Speaker: Ching-Ping Liu Coworkers: Josh Newby and.

Terrance J. Codd*, John Stanton†, and Terry A. Miller* * The Laser Spectroscopy Facility, Department of Chemistry and Biochemistry The Ohio State University,

Dispersed Fluorescence Spectroscopy of Jet-Cooled p-Aminotoluene 61 st OSU ISMS 2006 Partha Biswas, a) Montu Kumar Hazra a) and Tapas Chakraborty a,b)

Copyright © Professor Sang Kuk Lee, Department of Chemistry, Pusan National University. All rights reserved. 1 The 67 th International Symposium on Molecular.

Nathan R. Pillsbury, Timothy S. Zwier, Department of Chemistry, Purdue University, West Lafayette, IN 47907; David F. Plusquellic, NIST, Gaithersburg,

Spectroscopy of 4-Isocyanobenzonitrile (4IBN)

Laboratory of Molecular Spectroscopy & Nano Materials, Pusan National University, Republic of Korea Spectroscopic Identification of New Aromatic Molecular.

Laser spectroscopic study of estrogen and its hydrated clusters in a supersonic jet ○ Fumiya Morishima, Yoshiya Inokuchi, Takayuki Ebata Graduate School.

Maria Eugenia Sanz, Carlos Cabezas, Santiago Mata, José L. Alonso The Rotational Spectrum of Tryptophan.

Praveenkumar Boopalachandran, 1 Jaan Laane 1 and Norman C. Craig 2 1 Department of Chemistry, Texas A&M University, College Station, Texas Department.

Vibrational, Electronic, and Fluorescence Spectra and Ab Initio Calculations of 1,4-Benzodioxan (14BZD) Juan Yang, Martin Wagner, Daniel Autrey, and Jaan.

Excited State Isomerization of a Stilbene Analog: Phenylvinylacetylene Josh J. Newby, Christian W. Müller, Ching-Ping Liu, Hsiupu D. Lee and Timothy S.

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 Spectroscopy of DHPH Revisited: Potential Energy Surfaces along Different Low Frequency Coordinates Leonardo Alvarez-Valtierra and David W.

Ionization Energy Measurements and Spectroscopy of HfO and HfO+

Elucidating the effects of amide side chain interactions in flexible biomolecules V. Alvin Shubert, Esteban E. Baquero, Jasper R. Clarkson, Timothy S.

Laboratory of Molecular Spectroscopy, Pusan National University, Pusan, Republic of Korea Spectroscopic identification of isomeric trimethylbenzyl radicals.

CONFORMATIONAL SPECIFIC SPECTROSCOPY OF JET COOLED 3-(4-HYDROXYPHENYL)-N-BENZYL- PROPIONAMIDE (HNBPA) ESTEBAN E. BAQUERO, V. ALVIN SHUBERT, AND TIMOTHY.

Conformation specific spectroscopy of jet- cooled 4-phenyl-1-butene Joshua A. Sebree, Josh J. Newby, Nathan R. Pillsbury, Timothy Zwier Department of Chemistry,

JASPER R. CLARKSON AND TIMOTHY S. ZWIER Funding: National Science Foundation Petroleum Research Fund, Type AC Purdue Research Foundation CONFORMATIONAL.

Rotationally-Resolved Spectroscopy of the Bending Modes of Deuterated Water Dimer JACOB T. STEWART AND BENJAMIN J. MCCALL DEPARTMENT OF CHEMISTRY, UNIVERSITY.

Adrian M. Gardner, Alistair M. Green, Victor M. Tamé-Reyes, Victoria H. K Wilton and Timothy G. Wright Electronic and Photoelectron Spectroscopy of Toluene.

Electronic and vibronic spectroscopy of crown ether water complexes: benzo-15-crown-5 (B15C) and 4’-aminobenzo- 15-crown (ABC) V. Alvin Shubert and Timothy.

Copyright © Professor Sang Kuk Lee, Department of Chemistry, Pusan National University. All rights reserved. 1 The 67 th International Symposium on Molecular.

1 CHIRAL RECOGNITION IN NEUTRAL AND IONIC MOLECULAR COMPLEXES Ananya Sen, Aude Bouchet, Valeria Lepere, Katia Le Barbu Debus, Anne Zehnacker Rentien Institut.

The character of the long-lived state formed from S 1 of Phenylacetylene Philip M. Johnson and Trevor J. Sears Brookhaven National Laboratory and Stony.

Spectroscopic investigation of β-peptides: Ac-β 3 -Phe-NHMe, Ac-β 3 -Phe-β 3 -Ala-NHMe and Ac-β 3 -Ala-β 3 -Phe-NHMe. Soo Hyuk Choi and Samuel H. Gellman.

LASER PHOTODISSOCIATION SPECTRA OF THE ANILINE-ARGON CATIONIC CLUSTER IN THE NEAR INFRARED T. PINO, S. DOUIN, Ph. BRECHIGNAC Laboratoire de Photophysique.

1 International Symposium on Molecular Spectroscopy 64 th Meeting - June 22-26, 2009, Ohio State University, Columbus, OH Presented by Chirantha P. Rodrigo,

Conformation-Specific and Mass-Resolved, Infrared-Population Transfer Spectroscopy of the Model γ 2 -peptide Ac- γ 2 -hPhe-NHMe Evidence for the Presence.

6/19/12 1 DEEPALI N. MEHTA, POLINA NAVOTNAYA, ALEX PAROBEK, RACHEL CLAYTON, VANESA VAQUERO VARA AND TIMOTHY S. ZWIER 67 th International Symposium on Molecular.

CH 3 D Near Infrared Cavity Ring-down Spectrum Reanalysis and IR-IR Double Resonance S. Luna Yang George Y. Schwartz Kevin K. Lehmann University of Virginia.

Photochemical and Discharge-driven pathways to aromatics from 1,3-butadiene: Exploring aromatic production in Titan’s atmosphere. Josh J. Newby, Jaime.

DISPERSED FLUORESCENCE (DF) SPECTROSCOPY OF JET-COOLED METHYLCYCLOHEXOXY (MCHO) RADICALS Jahangir Alam, Md Asmaul Reza, Amy Mason, Neil Reilly and Jinjun.

Vibrational Spectroscopy of Benzene-(Water) n with n=6,7 Daniel Tabor 1, Ryoji Kusaka 2, Patrick Walsh 2, Edwin Sibert 1, Timothy Zwier 2 1 University.

An analytical potential for the for the a 3  + state of KLi, (derived from observations of the upper vibrational levels only) Houssam Salami, Amanda Ross,

Itaru KURUSU, Reona YAGI, Yasutoshi KASAHARA, Haruki ISHIKAWA Department of Chemistry, School of Science, Kitasato University ULTRAVIOLET AND INFRARED.

The 70 th International Symposium on Molecular Spectroscopy, TH07, June 23, The 70 th Meeting of International Symposium on Molecular Spectroscopy,

INFRARED AND ULTRAVIOLET SPECTROSCOPY OF JET-COOLED 2-BENZYLPHENOL: I STRUCTURE AND LARGE-AMPLITUDE TORSIONAL MOTION CHIRANTHA P. RODRIGO, CHRISTIAN W.

Laser spectroscopy of a halocarbocation: CH 2 I + Chong Tao, Calvin Mukarakate, and Scott A. Reid Department of Chemistry, Marquette University 61 st International.

High Resolution Electronic Spectroscopy of 9-Fluorenemethanol (9FM) in the Gas Phase Diane M. Mitchell, James A.J. Fitzpatrick and David W. Pratt Department.

High-resolution mid-infrared spectroscopy of deuterated water clusters using a quantum cascade laser- based cavity ringdown spectrometer Jacob T. Stewart.

Md Asmaul Reza, Jahangir Alam, Amy Mason, Neil Reilly and Jinjun Liu Department of Chemistry, University of Louisville JET-COOLED DISPERSED FLUORESCENCE.

Yu-Shu Lin, Cheng-Chung Chen, and Bor-Chen Chang Department of Chemistry National Central University Chung-Li 32001, Taiwan ~ ~ Electronic Spectroscopy.

CONFORMATION-SPECIFIC ELECTRONIC AND VIBRATIONAL SPECTROSCOPY OF DIBENZO-15-CROWN-5 ETHER IN A SUPERSONIC JET. Evan Buchanan, Chirantha P. Rodrigo, William.

*Funded by: DoE-BES Xiujuan Zhuang, Timothy C. Steimle & Anh Le Dept. Chem. & BioChem., Arizona State University, Tempe, AZ,USA* The Visible Spectrum of.

CONFORMATION-SPECIFIC ELECTRONIC SPECTROSCOPY OF JET-COOLED 5-PHENYL-1-PENTENE NATHAN R. PILLSBURY, TALITHA M. SELBY, AND TIMOTHY S. ZWIER, Department.

Laser spectroscopic study of CaH in the B 2 Σ + and D 2 Σ + state Kyohei Watanabe, Kanako Uchida, Kaori Kobayashi, Fusakazu Matsushima, Yoshiki Moriwaki.

1 The Competition Between Insertion and Surface Binding of Benzene to the Water Heptamer Patrick S. Walsh 1, Daniel P. Tabor 2, Edwin Sibert 2, and Timothy.

John T. Lawler, Andrew DeBlase, Chris Harrilal, Scott A

Daniel M. Hewett, Simply John T. Lawler, and Timothy S. Zwier

CONFORMATIONAL EXPLOSION:

Conformational Study of Benzyl Ether

The exotic excited state behavior of 3-phenyl-2-propynenitrile

UV Spectroscopy of 3-phenyl-2-propynenitrile

Bob Grimminger and Dennis Clouthier

from W. Demtröder “Molecular Physics”

from W. Demtröder “Molecular Physics”

OBSERVATION OF LEVEL-SPECIFIC PREDISSOCIATION RATES IN S1 ACETYLENE

Presentation transcript:

Victoria P. Barber and Josh J. Newby TK14 Department of Chemistry and Biochemistry, Swarthmore College Swarthmore, PA Spectroscopic characterization of a natural product: anethole

Motivation Natural products Low amplitude motions Complete the spectroscopy

Early work (Grassian et al.) Syn Anti R2PI Grassian et al. J. Phys. Chem. 1989,

Cools gas phase molecules to effective temperatures of a few degrees Kelvin Boltzmann distribution of conformations Collisional cooling Jet-cooled spectroscopy Buffer gas A A A B B BB B B A A B A AA B B B B B A A B B A A A B B B B B A A B B Isolated, cold molecules High Pressure (1 bar)Low Pressure (10 -7 bar)

Excited Fluorescence spectroscopy Ground 1.LIF Tune laser, measure total fluorescence Excited state vibrations 2.SVLF Park laser, disperse fluoresce Ground state vibrations

LIF spectrum of anethole

SynAnti Bands separated by 70 cm -1

Origin SVLF spectra Two conformers confirmed SVLF Anti Syn

Computation AntiSyn (wavenumbers) B3LYP/ G(d,p) Grassian assignments confirmed

Detect total fluorescence Probe (20 Hz) Conformer A(S 0, ZPL) HB (10 Hz) UVHB UV Hole-burn laser fixed UV probe laser tuned UVHB Hole-burning of anethole (Purdue) A (S 1 ) Syn Anti

(a)Warm conditions (b) Cold Conditions 10 psi 30 psi v = 0 v = 1 v = 0 v = 1 v = 2 v = 3 S1S1 S0S0 Pressure study (a) (b)

Origin SVLF spectra (Purdue) Anti Syn

Syn SVLF (in plane) Simple false origin SVLF of in plane IVR

Syn SVLF (out of plane) Significant Duschinsky mixing of out of plane modes

Syn Hot bands SVLF Identical absolute frequency implies same upper state

Anti SVLF

FCF of ν 39 Conformations differ in displacement

MOs of anethole MeO orientation tweaks MO geometry

Syn/Anti Isomerization

Isomerization

(a)Warm conditions (b) Cold Conditions 10 psi 30 psi v = 0 v = 1 v = 0 v = 1 v = 2 v = 3 S1S1 S0S0 Pressure study (a) (b)

SVLF spectra of Syn origin and Syn+58 Similar structure New low frequency bands Implies VDW cluster Syn 0 0 Syn +58

SVLF spectra of Syn origin and Anti+51 Similar structure New low frequency bands Implies VDW cluster Anti 0 0 Anti +51

LIF of water clusters ‘Neat’ sample has water clusters! Neat +H 2 O

Spontaneous Emulsion (Ouzo Effect) Ouzo Absinthe

Styrene : water Origin shift n=1 => 21.5 cm -1 n=2 => 46.5 cm -1 anisole : water Origin shift n=1 => 118 cm -1 n=2 => 107 cm -1 Water cluster comparison Reimann et al. J. Chem. Phys. 117(19) Mahmoud et al. Chem. Phys. Lett

LAM Comparison Syn Anti

Two conformations (syn/anti) Similar with key differences (ν 63, ν 39 ) Styrene like vibrational characteristics OMe is sneaks in Readily clusters with water Trimers form without much effort? Key points

Swarthmore Prof. Thomas A. Stephenson Victoria P. Barber Madeleine Amodio Purdue Prof. Timothy S. Zwier Deepali N. Mehta-Hurt Acknowledgements