S. Bocklitz, * D. M. Hewett, † T. S. Zwier, † M. A. Suhm*

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Presentation transcript:

S. Bocklitz, * D. M. Hewett, † T. S. Zwier, † M. A. Suhm* Probing the conformational landscape of polyether building blocks by Raman jet spectroscopy S. Bocklitz, * D. M. Hewett, † T. S. Zwier, † M. A. Suhm* *Göttingen University, Germany †Purdue University, IN, USA International Symposium on Molecular Spectroscopy

Motivation Water soluble polymers Surfactants Adaptive aggregation Folding effects 06/20/2016 Sebastian Bocklitz -1-

Retrospect simplest representative: 1,2-dimethoxyethane (monoglyme) Three most stable conformations of monoglyme: ttt tgt tgg' Our best estimates: 2.0 kJ·mol-1 1.2 kJ·mol-1 S. Bocklitz, M. A. Suhm, Z. Phys. Chem. 2015, 229, 1625-1648. 06/20/2016 Sebastian Bocklitz -2-

Diglyme Lots and lots of different conformers: 36 = 729 (193 relevant) E / kJ·mol-1 tgg‘tg‘g g‘gttgg‘ 2 tgttg‘t tgg‘tgg‘ tttg‘gt tgttgg‘ tgtgg‘t ttttgg‘ 1 tgg‘g‘gt tgg‘tgt tttttt tgttgt ttttgt tgttg‘g Calculated energy differences based on B3LYP-D3BJ/aug-cc-pVTZ 06/20/2016 Sebastian Bocklitz -3-

Family origins tgttg‘g tgtttt tgttgt tttttt 0.2 kJ·mol-1 0.0 kJ·mol-1 Calculated energy differences based on B3LYP-D3BJ/aug-cc-pVTZ 06/20/2016 Sebastian Bocklitz -4-

Spectra Physics Millennia eV 25 Setup saturator magnetic valve beam stop camera lens bypass nozzle pumps lens cw laser Spectra Physics Millennia eV 25 l = 532 nm, Pmax = 25 W slit width w = 0.15 mm slit length l = 4 mm 06/20/2016 Sebastian Bocklitz -5-

Raman spectrum 06/20/2016 Sebastian Bocklitz -6-

Longer Glymes 06/20/2016 Sebastian Bocklitz -7-

Zwier lab spectroscopy UV Fluorescence Laser Induced Fluorescence (LIF) UV IR Fluorescence Fluorescence Dip Infrared Spectroscopy (FDIRS) Dt ~200 ns 06/20/2016 Sebastian Bocklitz -8-

Setup 06/20/2016 Sebastian Bocklitz -9-

1-Methoxy-2-phenoxyethane ttt tgt tgg‘ B2PLYP-D3BJ/aug-cc-pVTZ 0.0 0.7 3.6 B3LYP-D3BJ/aug-cc-pVTZ 0.6 4.5 B3LYP-D3BJ/def2TZVP 0.4 1.4 18 W, 1mm, m34 °C (10 mbar), 1.9bar He, 5x10mins All values in kJ·mol-1 06/20/2016 Sebastian Bocklitz -10-

LIF 06/20/2016 Sebastian Bocklitz -11- 5 W, 1mm, m35°C (10 mbar), 1.9 bar Gas, 5 x 10 min 06/20/2016 Sebastian Bocklitz -11-

Local mode approach to model anharmonic effects CH-spectra Local mode approach to model anharmonic effects Daniel Tabor & Edwin Sibert (UW-Madison) 06/20/2016 Sebastian Bocklitz -12-

CH-spectra 06/20/2016 Sebastian Bocklitz -13-

Summary Folded structures compete for the global minimum in diglyme All four family origins (relaxation model) are almost equal in energy Most spectral signs (in jet expansions) can be assigned to one of the four low-energy conformers All-trans conformer becomes energetically unfavoured in longer glymes Phenoxy-substituted monoglyme shows a similar conformeric landscape as monoglyme Local mode approach to model anharmonic effects in the CH-stretching region possible 06/20/2016 Sebastian Bocklitz -14-

Acknowledgements Prof. Suhm and the whole Suhm group Prof. Zwier, Dan Hewett and the whole Zwier group Prof. Sibert & Daniel Tabor

Thank you for your attention ! Funding Thanks for generous financial support SU 121/6-1 Thank you for your attention !

Raman spectrum 06/20/2016 Sebastian Bocklitz 25 W, 1mm, He, 1.9bar, m35°C(10mbar), 0.5bar Reservoir 06/20/2016 Sebastian Bocklitz

Raman spectrum 06/20/2016 Sebastian Bocklitz 25 W, 1mm, He, 1.9bar, m35°C(10mbar), 0.5bar Reservoir 06/20/2016 Sebastian Bocklitz

Carrier gas 06/20/2016 Sebastian Bocklitz 25 W, 1mm, He, 1.9bar, m35°C(10mbar), 0.5bar Reservoir 06/20/2016 Sebastian Bocklitz

Nozzle distance 06/20/2016 Sebastian Bocklitz 25 W, 1mm, He, 1.9bar, m35°C(10mbar), 0.5bar Reservoir 06/20/2016 Sebastian Bocklitz

CH spectra 06/20/2016 Sebastian Bocklitz 25 W, 1mm, He, 1.9bar, m35°C(10mbar), 0.5bar Reservoir 06/20/2016 Sebastian Bocklitz

UV-UV-HB 06/20/2016 Sebastian Bocklitz 25 W, 1mm, He, 1.9bar, m35°C(10mbar), 0.5bar Reservoir 06/20/2016 Sebastian Bocklitz

Figure references Motivation (slide no. 1) http://www.naturallycurly.com/curlreading/wp- content/uploads/2012/05/pourintowaterR.jpg http://www.csa-trust.org/news99/news9901/Fig2.jpg Stretching and folding of 2-nanometer hydrocarbon rods Soft Matter 2014, 10, 4885-4901. Setup (slide no. 5) N.O. B. Lüttschwager, Raman Spectroscopy of Conformational Rearrangements at Low Temperatures, Springer Verlag, 2014. 25 W, 1mm, He, 1.9bar, m35°C(10mbar), 0.5bar Reservoir 06/20/2016 Sebastian Bocklitz