Thomas A. Blake and Robert L. Sams

Slides:

Advertisements

Similar presentations

Infrared spectroscopy of metal ion-water complexes

Advertisements

Laboratory Spectrum of the trans-gauche Conformer of Ethyl Formate Justin L. Neill, Matt T. Muckle, Daniel P. Zaleski, Brooks H. Pate Department of Chemistry,

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,

VIBRATIONAL ANHARMONICITY IN ETHYLENE, METHYL FLUORIDE, AND DICHLOROMETHANE: AN EXPLORATION USING GAUSSIAN 03 NORMAN C. CRAIG, Department of Chemistry.

Pacific Northwest National Laboratory The Ohio State University 20 June 2006 T. Masiello, T.J. Johnson and S.W. Sharpe Pacific Northwest National Laboratory.

SEMIEXPERIMENTAL EQUILIBRIUM STRUCTURES FOR THE EQUATORIAL CONFORMERS OF N- METHYLPIPERIDONE AND TROPINONE BY THE MIXED ESTIMATION METHOD JEAN DEMAISON,

Chemistry 6440 / 7440 Vibrational Frequency Calculations.

The torsional spectrum of disilane N. Moazzen-Ahmadi, University of Calgary V.-M. Horneman, University of Oulu, Finland.

DENNIS J. CLOUTHIER, ROBERT GRIMMINGER, and BING JIN, Department of Chemistry, University.

Analysis of the Rotational Structure in the High-Resolution Infrared Spectrum of trans-Hexatriene-1,1-d 2 and -cis-1-d 1 Norman C. Craig, Hannah A. Fuson,

LINE PARAMETERS OF THE PH 3 PENTAD IN THE 4-5 µm REGION V. MALATHY DEVI and D. CHRIS BENNER College of William and Mary I.KLEINER CNRS/IPSL-Universites.

Supersonic Free-jet Quantum Cascade Laser Measurements of 4 for CF 3 35 Cl and CF 3 37 Cl and FTS Measurements from 450 to 1260 cm -1 June 20, 2008 James.

1 The Structure and Ring Puckering Barrier of Cyclobutane: A Theoretical Study Sotiris S. Xantheas, Thomas A. Blake Environmental Molecular Sciences Laboratory.

1 Fourier transform microwave and infrared study of silacyclobutane Cody van Dijk, Samantha van Nest, Ziqiu Chen and Jennifer van Wijngaarden Department.

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

“Global Fit” of the high resolution infrared data of D 2 S and HDS molecules O. N. Ulenikov, E. S. Bekhtereva Physical Chemistry, ETH-Zurich, CH-8093 Zurich,

Volker Lutter, Laborastrophysik, Universität Kassel 69 th ISMS Champaign-Urbana, Illinois HIGH RESOLUTION INFRARED SPECTROSCOPY AND SEMI-EXPERIMENTAL STRUCTURES.

61th Ohio State University Symposium on Molecular Spectroscopy June 19–23, 2006 GLOBAL FREQUENCY AND INFRARED INTENSITY ANALYSIS OF 12 CH 4 LINES IN THE.

If you say 8 color the ones in your picture purple. If you say 9 color the ones in your picture blue.

ANALYSIS OF THE ROTATIONAL STRUCTURE IN THE HIGH-RESOLUTION INFRARED SPECTRA OF cis,cis- AND trans,trans-1,4- DIFLUOROBUTADIENE-1-d 1 AND trans,trans-

A LABORATORY AND THEORETICAL INVESTIGATION OF THE SILICON SULFUR MOLECULES H 2 SiS AND Si 2 S. MICHAEL C. MCCARTHY 1, PATRICK THADDEUS 1, HARSHAL GUPTA.

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

A COMPREHENSIVE INTENSITY STUDY OF THE 4 TORSIONAL BAND OF ETHANE J. NOROOZ OLIAEE, N. Moazzen-Ahmadi Institute for Quantum Science and Technology Department.

A SEMIEXPERIMENTAL EQUILIBRIUM STRUCTURE OF cis-HEXATRIENE FROM MICROWAVE SPECTROSCOPY NORMAN C. CRAIG, YIHUI CHEN, HANNAH A. FUSON, HENGFENG TIAN, and.

A NEW ANALYSIS OF A VERY OLD SPECTRUM: THE HIGHLY PERTURBED A 2  i – X 2  i BAND SYSTEM OF THE CHLORINE CATION (Cl 2 ) Mohammed A. Gharaibeh and Dennis.

Accurate Equilibrium Structures of Piperidine and Cyclohexane JEAN DEMAISON, Laboratoire de Physique de Lasers, Atomes et Molécules, Université de Lille.

70th ISMS Vibration-Rotation Analysis of the 13 CO 2 Asymmetric Stretch Fundamental Band in Ambient Air for the Physical Chemistry Teaching Laboratory.

Monkey, Monkey In the Tree. Monkey, monkey in the tree Throw the yellow coconut down to me!

Expanded Choices for Vibration-Rotation Spectroscopy in the Physical Chemistry Teaching Laboratory Joel R. Schmitz and David A. Dolson Department of Chemistry.

RAMAN INVESTIGATION OF TEMPERATURE PROFILES OF PHOSPHOLIPID DISPERSIONS IN THE BIOCHEMISTRY LABORATORY NORMAN C. CRAIG, Department of Chemistry and Biochemistry,

1 The r 0 Structural Parameters of Equatorial Bromocyclobutane, Conformational Stability from Temperature Dependent Infrared Spectra of Xenon Solutions,

MICROWAVE SPECTRA OF DEUTERIUM ISOTOPOLOGUES OF cis-HEXATRIENE NORMAN C. CRAIG, VINCENT A. ALESSI, YIHUI CHEN, HENRIK EHRHARDT, EMERSON E. FRENCH, HANNAH.

ACCURATE EQUILIBRIUM STRUCTURES FOR trans-HEXATRIENE BY THE MIXED ESTIMATION METHOD AND FOR THE THREE ISOMERS OF OCTATETRAENE FROM THEORY; STRUCTURAL CONSEQUENCES.

Laser Spectroscopy of the C 1 Σ + – X 1 Σ + Transition of ScI ZHENWU LIAO, MEI YANG, MAN-CHOR CHAN Department of Chemistry, The Chinese University of Hong.

High-Resolution Infrared Spectra of Bicyclo[1.1.1]pentane M.A. Martin a, A. Perry a, T. Masiello b, K. Schwartz a, J.W. Nibler a, A. Weber c, A. Maki d,

ANALYSIS OF THE ROTATIONAL STRUCTURE IN THE HIGH-RESOLUTION IR SPECTRUM OF trans-HEXATRIENE-3-d 1 NORMAN C. CRAIG and YIHUI CHEN, Department of Chemistry.

THz Spectroscopy of 1d-ethane: Assignment of v 18 ADAM M. DALY, BRIAN J. DROUIN, LINDA BROWN Jet Propulsion Laboratory, California Institute of Technology,

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

Microwave Spectra of cis-1,3,5- Hexatriene and Its 13 C Isotopomers; An r s Substitution Structure for the Carbon Backbone Richard D. Suenram, Brooks H.

Polarimetry Ashis Kumar Podder. Definition Polarimetry is a sensitive, nondestructive technique that measures the rotation of plane polarized light by.

Guess the colour Mix the colours Evaluation Group with work.

Infrared Spectroscopy of Protonated Acetylacetone and Mixed Acetylacetone/Water Clusters Daniel T. Mauney, David C. McDonald II, Jonathon A. Maner and.

K.-X. AuYong, J.M. King, A.R.W. McKellar, & J.K.G. Watson

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

Structure and tunneling dynamics of gauche-1,3-butadiene

ANALYSIS OF ROTATIONAL STRUCTURE IN THREE C-TYPE BANDS IN THE HIGH-RESOLUTION INFRARED SPECTRUM OF trans,trans-1,3,5-HEXATRIENE NORMAN C. CRAIG, MATTHEW.

INFRARED SPECTROSCOPY OF DISILICON-CARBIDE, Si2C

Ab Initio Structures for 90°-Twisted s-trans-1,3-Butadiene and Cyclooctatetraene; the Naked sp2-sp2 Bond and Other Disclosures about Equilibrium Structures.

NORMAN C. CRAIG and MICHAEL C

High Resolution Laser Spectroscopy of Iridium Monofluoride

Average Number of Photons

MICROWAVE SPECTRA FOR THE THREE 13C1 ISOTOPOLOGUES OF PROPENE AND NEW ROTATIONAL CONSTANTS FOR PROPENE AND ITS 13C1 ISOTOPOLOGUES NORMAN C. CRAIG, Department.

High Resolution Infrared Spectroscopy of Linear Cluster Ions

VIBRATIONAL SPECTRA AND ASSIGNMENTS OF FUNDAMENTALS OF 1,1-DIFLUOROCYCLOPROPANE AND ITS d2 AND d4 ISOTOPOMERS and Equilibrium Structure NORMAN C. CRAIG,Department.

Fourier Transform Emission Spectroscopy of CoH and CoD

Analysis of torsional splitting in the ν8 band of propane near 870

A. M. Daly, B. J. Drouin, J. C. Pearson, K. Sung, L. R. Brown

Fourier Transform Infrared Spectral

ANALYSIS OF ROTATIONAL STRUCTURE IN THE HIGH-RESOLUTION INFRARED SPECTRUM OF CIS,CIS-1,4-DIFLUOROBUTADIENE NORMAN C. CRAIG and MICHAEL C. MOORE,Department.

Can I color yellow?. Can I color yellow?

IR SPECTRUM OF ALKANES Alkanes have no functional groups. Their IR spectrum displays only C-C and C-H bond vibrations. Of these the most useful are the.

DOING THE LIMBO WITH A LOW BARRIER: Hydrogen Bonding and Proton Transfer in 6-Hydroxy-2-Formylfulvene ZPE Zero Point Energy ZPE Zachary N. Vealey, Deacon.

What Color is it?.

C c Cc is for cat. © ©

F H F O Semiexperimental structure of the non rigid BF2OH molecule (difluoroboric acid) by combining high resolution infrared spectroscopy and ab initio.

Help Gina and Tina colour the numbers

THE MICROWAVE SPECTRUM AND UNEXPECTED STRUCTURE OF THE BIMOLECULAR COMPLEX FORMED BETWEEN ACETYLENE AND (Z)-1-CHLORO-2-FLUOROETHYLENE Nazir D. Khan, Helen.

Presentation transcript:

Thomas A. Blake and Robert L. Sams Rotational Analysis of Bands in the High-Resolution Infrared Spectra of trans,trans- and cis,cis-1,4-Butadiene-2-d1 Norman C. Craig, Deacon J. Nemchick, Clay C. Easterday, Ethan C. Glor, and Drew F. K. Williamson, Department of Chemistry and Biochemistry, Oberlin College, Oberlin, OH 44074, USA Norm.Craig@oberlin.edu Thomas A. Blake and Robert L. Sams Environmental Moleculat Sciences Laboratory, Pacific Northwest National Laboratory, Richland, WA 99352

Overall Goal Determine semi-experimental equilibrium structures for the isomers of 1,4-difluorobutadiene (DFBD). Evaluate the influence of fluorine substitution on the CC bond lengths and bond angles in butadiene. (Strong influence of fluorine on C3 and C4 rings.)

Steps in Determining Semi-Experimental Equilibrium Structures Obtain ground state rotational constants from high-resolution IR or MW spectra. Do so for a full series of isotopomers. Use quantum chemistry (triple zeta level) to compute vibration-rotation constants (alphas). Find equilibrium rotational constants Obtain an re structure from a global fit of all equilibrium rotational constants.

Synthesis Isotopomers of DFBD are made by modification of an assembly strategy.1 1H.-G.Viehe and E. Franchimont Chem. Ber. 1964, 97, 602-609.

IR spectrum (0.1 cm-1 resol.) cis,cis-2-d1 species A-type C-type

C-type Band (0.0013 cm-1 resol.) of cis,cis-2-d1 Species

A-type Band (0.0013 cm-1 resol.) of cis,cis-2-d1 Species

Loomis-Wood Display for A-Type Band of cis-2-d1 Species Ka 6lo yellow, 6hi magenta, 7 red, 8 green, 9 blue, 10 brown, 11 pink, 12 orange, 13 purple

IR spectrum (0.1 cm-1 resol.) trans,trans-2-d1 species C-type

C-type Band (0.0013 cm-1 resol.) of trans,trans-2-d1 Species

C-type Band (0.0013 cm-1 resol.) of trans,trans-2-d1 Species

Conclusions Analysis of the rotational structure in the high-resolution (0.0013 cm-1) infrared spectra of the cis,cis and trans,trans isomers of 1,4-difluorobutadiene has yielded ground state rotational constants. Prior work gave ground state rotational constants for the normal species.1 The polar cis,trans isomer was investigated by MW spectroscopy.2 1. N. C. Craig, M. C. Moore, C. F. Neese, D. C. Oertel, L. Pedraza, T. Masiello J. Mol. Spectrosc. 2009, 254, 39-46. 2. N. C. Craig, P. Groner, D. C. McKean, M. J. Tubergen Int. J. Quant. Chem. 2003, 95, 837-852.

Support Dreyfus Foundation National Science Foundation Oberlin College Washington State University