Encapsulation of water molecules by dibenzo- 18-crown-6-ether in a supersonic jet Ryoji Kusaka, Yoshiya Inokuchi, Kenji Kawasaki, Takayuki Ebata* Department.

Slides:

Advertisements

Similar presentations

Infrared spectroscopy of metal ion-water complexes

Advertisements

Single Conformation Spectroscopy of Suberoylanilide Hydroxamic Acid (SAHA): A Molecule bites its tail Di Zhang, Jacob C. Dean and Timothy S. Zwier Zwier.

Complementary Use of Modern Spectroscopy and Theory in the Study of Rovibrational Levels of BF 3 Robynne Kirkpatrick a, Tony Masiello b, Alfons Weber c,

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,

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

Funded by: DoE. Anh T. Le and Timothy C. Steimle Department of Chemistry and Biochemistry Arizona State University, Tempe,AZ * Varun Gupta, Corey.

Int. Symp. Mol. Spectrosc. (June 21-25, 2010) Laser Spectroscopic Study on Encapsulation Structure of Functional Molecules in Supersonic Jets Laser Spectroscopic.

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

Electronic spectra of calix[n]arene and its van der Waals clusters in supersonic jets T. Ebata, k. Nishimoto, N. Hontama, and Y. Inokuchi Chemistry Department,

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

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

ROTATIONALLY RESOLVED ELECTRONIC SPECTRA OF SECONDARY ALKOXY RADICALS 06/22/10 JINJUN LIU AND TERRY A. MILLER Laser Spectroscopy Facility Department of.

VIBRATIONAL ENERGY RELAXATION OF BENZENE DIMER STUDIED BY PICOSECOND TIME-RESOLVED INFRARED-ULTRAVIOLET PUMP-PROBE SPECTROSCOPY R. KUSAKA and T. EBATA.

Detection of the H 2 PS free radical by laser spectroscopy Robert Grimminger *, Dennis J. Clouthier *, and Riccardo Tarroni † * Department of Chemistry,

A Protein Folding Nucleus in the Gas Phase Jessica Thomas and David Pratt University of Pittsburgh Michel Mons, François Piuzzi, Eric Gloaguen, and Benjamin.

Microwave Spectrum of Hydrogen Bonded Hexafluoroisopropanol  water Complex Abhishek Shahi Prof. E. Arunan Group Department of Inorganic and Physical.

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

Nonradiative Decay Dynamics of Methyl-4-hydroxycinnamate and its Monohydrated Complex revealed by Picosecond Pump-Probe Spectroscopy T. Ebata 1, D. Shimada.

Electronic Spectroscopy of Palladium Dimer (Pd 2 ) 68th OSU International Symposium on Molecular Spectroscopy Yue Qian, Y. W. Ng and A. S-C. Cheung Department.

1 Infrared Spectroscopy of Ammonium Ion MG03: Sub-Doppler Spectroscopy of ND 3 H + Ions in the NH Stretch Mode MG04: Infrared Spectroscopy of Jet-cooled.

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.

Probing the Dependence of the H 2 /D 2 + ICl/I 2 Entrance Channel Interactions on Intermolecular Orientation Joshua P. Darr, Andrew C. Crowther, and Richard.

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

Microscopic Compatibility between Methanol and Water in Hydrogen Bond Network Development in Protonated Clusters Asuka Fujii, Ken-ichiro Suhara, Kenta.

Department of Chemistry, University of Georgia, Athens, GA National Science Foundation Infrared.

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

ULTRAHIGH-RESOLUTION SPECTROSCOPY OF DIBENZOFURAN S 1 ←S 0 TRANSITION SHUNJI KASAHARA 1, Michiru Yamawaki 1, and Masaaki Baba 2 1) Molecular Photoscience.

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

Multiple Photon Absorption in Hydrated Cesium Ion Clusters Jordan Beck, Jim Lisy June 17,2008 OSU International Symposium on Molecular Spectroscopy.

STUDY ON THE VIBRATIONAL DYNAMICS OF PHENOL AND PHENOL-WATER COMPLEX BY PICOSECOND TIME- RESOLVED IR-UV PUMP-PROBE SPECTROSCOPY Yasunori Miyazaki, Yoshiya.

© 2014 Pearson Education, Inc. Mass Spectrometry, Infrared Spectroscopy, and Ultraviolet/Visible Spectroscopy Paula Yurkanis Bruice University of California,

Laser desorption supersonic jet spectroscopy of hydrated tyrosine June 18th, 2013 Hikari OBA Tokyo Tech, Japan.

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.

62nd OSU International Symposium on Molecular Spectroscopy TA12 Laser Spectroscopy of Iridium Monoboride Jianjun Ye, H. F. Pang, A. M-Y. Wong, J. W-H.

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

Spectroscopy of Multiply Charged Metal Ions: IR Study of Mn 2+ (18-crown-6 ether)(MeOH) 1-3 Jason D. Rodriguez and James M. Lisy Department of Chemistry,

1 Spectroscopy  Atomic emission spectra  UV/Vis spectra  Infrared (IR)

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

Structure and excited-state dynamics of the S1 B3u‐S0 Ag states of pyrene through high-resolution laser spectroscopy Yasuyuki Kowaka We study the vibrational,rotational.

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.

Intermolecular Interactions between Formaldehyde and Dimethyl Ether and between Formaldehyde and Dimethyl Sulfide in the Complex, Investigated by Fourier.

INFRARED SPECTROSCOPY OF (CH 3 ) 3 N-H + -(H 2 O) n (n = 1-22) Ryunosuke Shishido, Asuka Fujii Department of Chemistry, Graduate School of Science, Tohoku.

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

Carbon dioxide clusters: (CO 2 ) 6 to (CO 2 ) 13 J. Norooz Oliaee, M. Dehghany, N. Moazzen-Ahmadi Department of Physics and Astronomy University of Calgary.

Infrared Spectra of Anionic Coinage Metal-Water Complexes J. Mathias Weber JILA and Department of Chemistry and Biochemistry University of Colorado at.

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.

OPTICAL-OPTICAL DOUBLE RESONANCE SPECTROSCOPY OF SrOH: THE 2 Π(000) – 2 Π(000) AND THE 2 Σ + (000) – 2 Π 1/2 (000) TRANSITIONS J.-G. WANG, P. M. SHERIDAN,

Dissociation Dynamics of Hydrogen-dihalogen Complexes Richard A. Loomis Washington University in St. Louis Department of Chemistry Abstract: WF12 – June.

Conformational effects on resolved emission spectra of floppy aromatic molecules Sujit S. Panja Department of chemistry Indian Institute of Technology.

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

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.

Analysis of Hydrogen Bonding in the OH Stretch Region of Protonated Water Clusters Laura C. Dzugan and Anne B. McCoy June 26, 2015.

LASER INDUCED FLUORESCENCE SPECTROSCOPY OF THE SiNSi RADICAL II: IDENTIFICATIONS OF THE A2A1, B2B1, AND D2Sg+ STATES C. MOTOYOSHI, Y. SUMIYOSHI, Y. ENDO.

Nonradiative Decay Route of Cinnamate Derivative studied by 　Frequency and Time Domain Laser Spectroscopy in the gas phase, Matrix Isolation FTIR Spectroscopy.

& DETECTION AND CHARACTERIZATION OF THE STANNYLENE (SnH2) FREE RADICAL.

Infrared spectroscopic investigation

Gas Phase IR and UV Spectroscopy of Neutral Contact Ion Pairs

Vibrational Spectroscopy and Gas-Phase Thermochemistry of the Model Dipeptide N-Acetyl Glycine Methyl Amide International Symposium of Molecular Spectroscopy.

E. D. Pillai, J. Velasquez, P.D. Carnegie, M. A. Duncan

Allen M. Ricks and Michael A. Duncan Department of Chemistry

High-resolution Laser Spectroscopy

Stepwise Internal Energy Control for Protonated Methanol Clusters

Asuka Fujii, Naohiko Mikami

Harmonic Oscillator.

OBSERVATION OF LEVEL-SPECIFIC PREDISSOCIATION RATES IN S1 ACETYLENE

Presentation transcript:

Encapsulation of water molecules by dibenzo- 18-crown-6-ether in a supersonic jet Ryoji Kusaka, Yoshiya Inokuchi, Kenji Kawasaki, Takayuki Ebata* Department of Chemistry, Hiroshima University, Japan

OO O O O O K+K+ Introduction (H 2 O) n OO O O O O Dibenzo-18-crown-6-ether (DB18C6) We report how DB18C6 encapsulates water molecules. Crown ethers encapsulate various metal cations and neutral molecules. (H 2 O) n ?

Experiment Fluorescence intensity Probe UV h Pump IR IR-UV double resonance spectroscopy ~100 ns Pump UV h ~4  s Probe UV UV-UV hole burning spectroscopy Fluorescence intensity Probe UV LIF spectroscopy Nd YAG Dye SHG PMT chamber Nd YAG OPO Nd YAG Dye SHG sample water vapor and He gas h

LIF and hole burning spectra HB m UV wavenumber / cm -1 HB m2 HB a HB c HB d HB e HB f LIF m1 m2 b c f d e a monomers hydrated clusters m1, m2 : monomers a-f : hydrated clusters From IR-UV spectra

The conformation of the monomers (m1 and m2) Chair (C i )  E = +542 cm -1 Boat (C 2v )  E = 0 cm -1 (B3LYP/6-31+G*) Optimized structures HB m UV wavenumber / cm -1 HB m2 LIF m1 m2 5 cm -1 splitting no splitting Energy Chair Boat 0 cm cm -1 m1 m2 LIF intensity smallerlarger The vibronic structures of m1 and m2 are different. The difference comes from the symmetry.

Exciton splitting of chair and boat S2S2 S1S1 S0S0 AgAg AgAg AuAu A1A1 A1A1 B1B1 m1 = Chair ( C i ) m2 = Boat ( C 2v ) Transition dipole UV wavenumber / cm -1 m1 m2 exciton splittingno exciton splitting Next, we estimate the splitting energy.

Splitting energy E = 2E = 2 A BA B 4  0 R AB 3 (2cos  A cos  B sin  A sin  B cos  ) S2S2 S1S1 EE V di-di = dipole-dipole interaction V di-di 5 cm -1 (Obs.) This value (  E = 70 cm -1 ) is pure electronic splitting energy. Ratio of a vibronic transition = = 2 V di-di = 70 cm -1 exciton vibronic splitting = 70 cm -1 (pure electronic)0.1 (single vibronic) UV wavenumber / cm -1 m1 m2 exciton vibronic splitting ( ~5 cm -1 ) = 7 cm -1  = C m R = 8.8 A  = 320 and 220  = 0 the vibronic intensity total intensity = roughly about 10%

The structure of water clusters (in DB18C6 part) HB m UV wavenumber / cm -1 HB m2 HB a HB c HB d HB e HB f LIF m1 m2(boat) b c f d e a hydrated clusters of m2(boat) The hydrated clusters, a-f show similar splitting to m2. m2 = Boat-DB18C6

DB18C6-(H 2 O) IR wavenumber / cm IR wavenumber / cm -1 Band a Band b bidentate H-bond O O H O H H-bonded from bottom H-bonded from top UV wavenumber / cm -1 m1 m2 b c f d e a A water molecule Sym 3657 Anti-sym 3756

DB18C6-(H 2 O) IR wavenumber / cm -1 OH (H-donor) = 3530 cm -1 H-donor OH Free OH Band a Band c stronger hydrogen bond (H 2 O) 2 Electrostatic potential map (-0.1 a.u. (red) to +0.1 a.u. (blue)) Bidentate OH UV wavenumber / cm -1 m1 m2 b c f d e a

DB18C6-(H 2 O) 3 and DB18C6-(H 2 O) 4 Free OH IR wavenumber / cm IR wavenumber / cm -1 H-donor OH Band d Band e H-bonded from bottom and top UV wavenumber / cm -1 m1 m2 b c f d e a Bidentate OH

Another type of DB18C6-(H 2 O) 4 bridging OH IR wavenumber / cm -1 H-donor OH Free OH Band f Bidentate OH UV wavenumber / cm -1 m1 m2 b c f d e a Band e H-donor OH Bidentate OH Free OH

Summary (growth of hydrogen bond networks) n = 1n = 2n = 3 n = 4 boat n = 0 LIF m1 m2 b c f d e a a b c d e f

The lowest vibration 21 cm -1 in S 0 HB m UV wavenumber / cm -1 HB m2 HB a HB c HB d HB e HB f LIF m1 m2 b c f d e a monomers hydrated clusters Boat m chair m1 oscillator strength calc. transition energy / cm S 2 S 0 S 1 S 0 S 2 S 0 S 1 S 0 TD-DFT calculation

Bottom viewTop view monomer 1:1 cluster Mulliken charge