Volker Schmidts

Der Arbeitskreis Thiele

Dr. Volker Schmidts

Arbeitsgebiet(e)

Diplomarbeit 07/08 - 12/08, Promotion 02/09 - 07/13, Postdoc 08/13 - 09/13, Akademischer Rat 10/13 -

Kontakt

vschmidts@thielelab.de

work +49 6151 16-21829

Work L2|07 8
Peter-Grünberg-Str. 16
64287 Darmstadt

Forschungsgebiet

RDCs und konformationelle Flexibilität
Computergestützte NMR-Methoden
Analysesoftware

Diplomarbeit

Titel	Computergestützte Auswertung von Residualen Dipolaren Kopplungen
Arbeitskreis	Prof. Dr. M. Reggelin
Ort	Clemens-Schöpf-Institut für Organische Chemie und Biochemie, Fachbereich Chemie, Technische Universität Darmstadt

Dissertation

Titel	Entwicklung einer Auswertungssoftware zur Anwendung Residualer Dipolarer Kopplungen in der organischen Strukturaufklärung
Arbeitskreis	Prof. Dr. C. M. Thiele
Ort	Clemens-Schöpf-Institut für Organische Chemie und Biochemie, Fachbereich Chemie, Technische Universität Darmstadt

Preise und Auszeichnungen

05/10 – 12/12	Promotionsstipendium der Studienstiftung des Deutschen Volkes
04/12	Preis für „Hervorragende wissenschaftliche Leistungen“ der „Vereinigung von Freunden der Technischen Universität zu Darmstadt e.V.“ für die Diplomarbeit
01/14	Kurt-Ruths-Preis an der Technischen Universität Darmstadt.
05/14	Preis der „Vereinigung von Freunden der Technischen Universität zu Darmstadt e.V.“ für die beste Dissertation des Fachbereichs Chemie in 2013

Gremientätigkeit

seit 01/2016

Mitglied des Associate Editorial Board von Magnetic Resonance in Chemistry.

Vorträge

1	Determination of Conformer Populations from Residual Dipolar Couplings (RDCs) GDCh FGMR 31st Annual Discussion Meeting, Dresden, 09/09 (upgraded Poster).
2	RDC-based Determination of the Relative Configuration of the Fungicidal Cyclopentenone Hygrophorone A¹² SMASH 2011, Chamonix/France, 09/11 (upgraded Poster).
3	Studies of the dynamic behavior of a monohaptoallylpalladium species by EXSY and RDCs Euromar 2014, Zurich/Switzerland, 07/14 (upgraded Poster).
4	Using Residual Dipolar Couplings to Study the Structure and Dynamics of Catalytically Active Species Sino-German NMR Symposium on Novel NMR-based Methods for Organic Structure Determination (GZ1104), Wenzhou/China, 11/14.

Publikationen

1	S. Leuthäußer, V. Schmidts, C. M. Thiele, H. Plenio π-Face Donor Properties of N-Heterocyclic Carbenes in Grubbs II Complexes Chem. Eur. J. 2008, 14, 5465-5481.
2	A. Marx, V. Schmidts, C. M. Thiele How different are diastereomorphous orientations of enantiomers in the liquid crystalline phases of PBLG and PBDG: a case study Magn. Res. Chem. 2009, 47, 734-740.
3	C. M. Thiele, V. Schmidts, B. Böttcher, I. Louzao, R. Berger, A. Maliniak, B. Stevensson On the Treatment of Conformational Flexibility when using Residual Dipolar Couplings for Structure Determination Angew. Chem. 2009, 121, 6836-6840, Angew. Chem. Int. Ed. 2009, 48, 6708-6712.
4	B. Böttcher, V. Schmidts, J. A. Raskatov, C. M. Thiele Determination of the Conformation of the Key Intermediate in an Enantioselective Palladium-Catalyzed Allylic Substitution from Residual Dipolar Couplings Angew. Chem. 2010, 122, 210-214, Angew. Chem. Int. Ed. 2010, 49, 205-209.
5	U. M. Reinscheid, M. Köck, C. Cychon, V. Schmidts, C. M. Thiele, C. Griesinger The Absolute Configuration of Dibromopalau'amine Eur. J. Org. Chem. 2010, 6900-6903.
6	N.-C. Meyer, A. Krupp, V. Schmidts, C. M. Thiele, M. Reggelin Polyacetylenes as Enantiodifferentiating Alignment Media Angew. Chem. 2012, 124, 8459–8463, Angew. Chem. Int. Ed. 2012, 51, 8334–8338.
7	V. Schmidts, M. Fredersdorf, T. Lübken, A. Porzel, N. Arnold, L. Wessjohann, C. M. Thiele RDC-Based Determination of the Relative Configuration of the Fungicidal Cyclopentenone 4,6-Diacetylhygrophorone A¹² J. Nat. Prod. 2013, 76, 839-844.
8	A. Kolmer, L. Kaltschnee, V. Schmidts, L. H. Peeck, H. Plenio, C. M. Thiele The influence of electronic modifications on rotational barriers of bis-NHC-complexes as observed by dynamic NMR spectroscopy Magn. Reson. Chem. 2013, 51, 695–700.
9	L. Kaltschnee, A. Kolmer, I. Timári, V. Schmidts, R. W. Adams, M. Nilsson, K. E Kövér, G. A Morris, C. M. Thiele „Perfecting“ pure shift HSQC: full homodecoupling for accurate and precise determination of heteronuclear couplings Chem. Commun. 2014, 50, 15702-15705.
10	L.-G. Xie, V. Bagutski, D. Audisio, L. Wolf, V. Schmidts, K. Hofmann, C. Wirtz, W. Thiel, C. M. Thiele, N. Maulide Dynamic Behaviour of monohaptoallylpaladium species: internal coordination as a driving force in allylic alkylation chemistry Chem. Sci. 2015, 6, 5734-5739.
11	M. Fredersdorf, R. Göstl, A. Kolmer, V. Schmidts, P. Monecke, S. Hecht, C. M. Thiele Exploring the Conformational Space of Bridge-Substituted Dithienylcyclopentenes Chem. Eur. J. 2015, 21, 14545–14554.
12	L. Kaltschnee, K. Knoll, V. Schmidts, R. W. Adams, M. Nilsson, G. A. Morris, C. M. Thiele Extraction of Distance Restraints from Pure Shift NOE experiments J. Magn. Reson. 2016, 271, 99-109.
13	S. Hörner, S. Knauer, C. Uth, M. Jöst, V. Schmidts, H. Frauendorf, C. M. Thiele, O. Avrutina, H. Kolmar Nanoscale Biodegradable Organic–Inorganic Hybrids for Efficient Cell Penetration and Drug Delivery Angew. Chem. 2016, 128, 15063-15068, Angew. Chem. Int. Ed. 2016, 55, 14842-14846.
14	E. Procházková, A. Kolmer, J. Ilgen, M. Schwab, L. Kaltschnee, M. Fredersdorf, V. Schmidts, R. C. Wende, P. R. Schreiner, C. M. Thiele Uncovering Key Structural Features of an Enantioselective Peptide-Catalyzed Acylation Utilizing Advanced NMR Techniques Angew. Chem. 2016, 128, 15986–15991, Angew. Chem. Int. Ed. 2016, 55, 15754–15759.
15	V. Schmidts Perspectives in the Application of Residual Dipolar Couplings in the Structure Elucidation of Weakly Aligned Small Molecules Magn. Reson. Chem. 2017, 55, 54-60.
16	S. Hansmann, V. Schmidts, C. M. Thiele Synthesis of Poly-γ-S-2-methylbutyl-L-glutamate and Poly-γ-S 2-methylbutyl-D-glutamate and their Use as Enantiodiscriminating Alignment Media in NMR Spectroscopy Chem. Eur. J. 2017, 23, 9114-9121.
17	S. Fräbel, B. Wagner, M. Krischke, V. Schmidts, C. M. Thiele, A. Staniek, H. Warzecha Engineering of new-to-nature halogenated indigo precursors in plants Metab. Eng. 2018, 46, 20-27.
18	M. Schwab, V. Schmidts, C. M. Thiele Thermoresponsive Alignment Media in NMR spectroscopy: Helix Reversal of a Copolyaspartate at Ambient Temperatures Chem. Eur. J. 2018, 24, 14373-14377.
19	D. Sinnaeve, J. Ilgen, M. E. Di Pietro, J. J. Primozic, V. Schmidts, C. M. Thiele, B. Luy Probing long-range anisotropic interactions – A general and sign-sensitive strategy to measure ¹H-¹H residual dipolar couplings as a key advance for organic structure determination Angew. Chem. Int. Ed. 2020, 59, 5316-5320; Angew. Chem. 2020, 132, 5354-5358. [Raw Data: DOI 10.6084/m9.figshare.11297651]
20	J. Ilgen, J. Nowag, L. Kaltschnee, V. Schmidts, C. M. Thiele Gradient Selected Pure-Shift EASY-ROESY techniques facilitate the quantitative measurement of ¹H,¹H-distance restraints in congested spectral regions J. Magn. Reson. 2021, 324, 106900. [Pre-Print: PDF (wird in neuem Tab geöffnet) \| SI (wird in neuem Tab geöffnet) ]
21	F. A. Roth, V. Schmidts, C. M. Thiele TITANIA: Model-Free Interpretation of Residual Dipolar Couplings in the Context of Organic Compounds J. Org. Chem. 2021, 86, 15387-15402. [Source Code: DOI 10.5281/zenodo.5548105, Raw Data: DOI 10.5281/zenodo.5556977, Pre-Print: DOI 10.26434/chemrxiv.14636070.v1].
22	I. Gerasymenko, Y. V. Sheludko, I. Navarro Fuertes, V. Schmidts, L. Steinel, E. Haumann, H. Warzecha Engineering of a plant isoprenyl diphosphate synthase for development of irregular coupling activity ChemBioChem 2022, 23, e202100465.
23	F. A. Roth, V. Schmidts, J. Rettig, C. M. Thiele Model Free Analysis of Experimental Residual Dipolar Couplings in Small Organic Compounds Phys. Chem. Chem. Phys. 2022, 24, 281-286. [Raw Data: 10.5281/zenodo.5636052, Pre-Print: 10.26434/chemrxiv.14636316.v1]
24	M. Tichotová, T. Landovský, J. Lang, S. Jeziorowski, V. Schmidts, M. Kohout, M. Babor, P. Lhoták, C. M. Thiele, H. Dvořáková Enantiodiscrimination of Inherently Chiral Thiacalixarenes by Residual Dipolar Couplings J. Org. Chem. 2024, 89, 9711-9720.

Poster

1	C. M. Thiele, V. Schmidts, S. Leuthäußer, H. Plenio, π-face donor properties of NHCs in Grubbs-II-type complexes, Transatlantic Frontiers of Chemistry Meeting, Cranage Hall. Cheshire, UK, 08/08.
2	C. M. Thiele, V. Schmidts, S. Leuthäußer, H. Plenio, π-face donor properties of NHCs in Grubbs-II-type complexes, Orchem 2008, Weimar, 09/08.
3	B. Böttcher, V. Schmidts, C. M. Thiele, Understanding Enantioselectivity in the Palladium Catalyzed Allylic Substitution: Determination of the Conformation of the Key-Intermediate from Residual Dipolar Couplings, ENC, Asilomar 03/09.
4	B. Böttcher, V. Schmidts, C. M. Thiele, Determination of the Conformation of the Key-Intermediate of the Pd-catalyzed allylic substitution from RDCs, Euromar 2009, Göteborg/Sweden, 07/09.
5	V. Schmidts, C. M. Thiele, B. Böttcher, I. Louzao, R. Berger, A. Maliniak, B. Stevensson, Determination of conformer populations from residual dipolar couplings, Euromar 2009, Göteborg/Sweden, 07/09.
6	B. Böttcher, V. Schmidts, J. A. Raskatov, C. M. Thiele, Determination of the Conformation of the Key-Intermediate of a Pd-catalyzed allylic substitution from RDCs, Heidelberg Forum of Molecular Catalysis 2009, Heidelberg, 11/09.
7	V. Schmidts, R. Berger, C, M. Thiele, The RDC module of hotFCHT for the Analysis of Flexible Small Organic Molecules, Joint EUROMAR and 17th ISMAR Conference, Florence/Italy, 07/10.
8	B. Böttcher, V. Schmidts, J. A. Raskatov, C M. Thiele, Determination of the Conformation of the Key-Intermediate of a Pd-catalyzed allylic substitutionfrom Residual Dipolar Couplings, Joint EUROMAR and 17th ISMAR Conference, Florence/Italy, 07/10.
9	N.-C. Meyer, A. Marx, V. Schmidts, C. M. Thiele, M. Reggelin, Helically Chiral Polyacetylenes as Chiral Orienting Media for Organic Compounds, EuChems 2010, Nürnberg, 08/10.
10	V. Schmidts, R. Berger, C. M. Thiele, The RDC module of hotFCHT for the Analysis of Flexible Small Organic Molecules, GDCh FGMR 32nd Annual Discussion Meeting and Joint Benelux/German MR Conference 2010, Münster, 09/10.
11	V. Schmidts, R. Berger, C. M. Thiele, Determination of Conformer Populations in Small Organic Molecules based on Residual Dipolar Couplings, 52nd Experimental NMR Conference, Asilomar/California/USA, 04/11.
12	V. Schmidts, M. Fredersdorf, T. Lübken, A. Porzel, C. M. Thiele, L. Wessjohann, RDC-based Determination of the Relative Configuration of the Fungicidal Cyclopentenone 'Hygrophorone A', Joint EUROMAR and GDCh FGMR 33rd Annual Discussion Meeting, Frankfurt, 08/11.
13	N.-C. Meyer, A. Krupp, V. Schmidts, C. M. Thiele, M. Reggelin, Helical Chiral Polyacetylenes as Highly Enantiodifferentiating Orienting Media for Organic Compounds, 14th IUPAC Conference on Polymers and Organic Chemistry, Doha/Quatar, 01/12.
14	L. Kaltschnee, V. Schmidts, J. A. Aguilar, A. A. Colbourne, R. W. Adams, M. Nilsson, G. A. Morris, C. M. Thiele, Cross-relaxation rates from pure shift NOESY spectra, EUROMAR 2012, Dublin/Ireland, 07/12.
15	A. Kolmer, L. Kaltschnee, M. Haus, V. Schmidts, L. H. Peeck, H. Plenio, C. M. Thiele, The influence of electronic modifications on dynamics and reactivity of Bis-NHC-complexes as observed by NMR spectroscopy, EUROMAR 2012, Dublin/Ireland, 07/12.
16	N.-C. Meyer, A. Krupp, V. Schmidts, C. M. Thiele, M. Reggelin, Searching for the Source of Enantiodifferenting Alignment in Lytropic Liquid Cristalline Phase of Helically Chiral Polyacetylenes, SMASH 2012, Providence/Rhode Island/USA, 09/12.
17	N.-C. Meyer, A. Krupp, V. Schmidts, C. M. Thiele, M. Reggelin, Quantification of enantiodifferentiation in new polyacetylene-based alignment media, GDCh FGMR 34th Annual Discussion Meeting, Halle, 09/12.
18	L. Kaltschnee, V. Schmidts, J. A. Aguilar, A. A. Colbourne, R. W. Adams, M. Nilsson, G. A. Morris, C. M. Thiele, Cross-relaxation rates from pure shift NOESY spectra, GDCh FGMR 34th Annual Discussion Meeting, Halle, 09/12.
19	A. Kolmer, L. Kaltschnee, M. Haus, V. Schmidts, L. H. Peeck, H. Plenio, C. M. Thiele, The influence of electronic modifications on dynamics and reactivity of Bis-NHC-complexes as observed by NMR spectroscopy, GDCh FGMR 34th Annual Discussion Meeting, Halle, 09/12.
20	V. Schmidts, R. Berger, C. M. Thiele, Analysis of Residual Dipolar Couplings in Weakly Aligned, Small Organic Molecules, Wissenschaftsforum Chemie, Darmstadt, 09/13.
21	V. Schmidts, S. Knauer, S. Hörner, O. Avrutina, H. Kolmar, C. M. Thiele, NMR spectroscopic Characterization of Unsymmetrical Cube-Octameric Silsesquioxanes (COSS), GDCh FGMR 35th Annual Discussion Meeting, Frauenchiemsee, 09/13.
22	V. Schmidts, S. Knauer, S. Hörner, O. Avrutina, H. Kolmar, C. M. Thiele, NMR spectroscopic Characterization of Unsymmetrical Cube-Octameric Silsesquioxanes (COSS), SMASH 2013, Santiago de Compostela/Spain, 09/13
23	V. Bagutski, V. Schmidts, L.-G. Xie, D. Audisio, L. Wolf, K. Hofmann, C. Wirtz, W. Thiel, N. Maulide, C. M. Thiele, Dynamic Behavior of a Monohaptoallylpalladium Species investigated by Residual Dipolar Couplings (RDCs) and NOE/Exchange Spectroscopy, Orchem 2014, Weimar, 09/14.
24	V. Bagutski, V. Schmidts, L.-G. Xie, D. Audisio, L. Wolf, K. Hofmann, C. Wirtz, W. Thiel, N. Maulide, C. M. Thiele, Studies of the dynamic behavior of a monohaptoallylpalladium species by EXSY and RDCs, GDCh FGMR 36th Annual Discussion Meeting, Berlin, 10/14.
25	V. Schmidts, V. Rittscher, S. Immel, M. Rehahn, C. M. Thiele, Identification and Characterization of Side Products in the Gilch-Synthesis of Poly(ortho-Phenylene Vinylene)s, EUROMAR 2016, Aarhus/Denmark, 07/16.
26	S. Fräbel, B. Wagner, M. Krischke, V. Schmidts, C. M. Thiele, A. Staniek, H. Warzecha, Identification of new-to-nature halogenated indigo precursors as engineered metabolites in tobacco plants, EUROMAR 2018, Nantes/France, 07/18.