Christian Merten

Vibrational circular dichroism of tartaric acid in water Although tartaric acid (TA) and its esters have been among the first molecules to be characterized by means of VCD spectroscopy, the experimental spectra of TA recorded in water have not yet been repr...

Out now in @pccp.rsc.org 🥳: Deborah tackles the challenge of computing the VCD spectra of tartaric acid and the dianionic tartrate in water. She shows that few water molecules and a micro-solvation approach are not sufficient!

doi.org/10.1039/D5CP...
@solvationsci.bsky.social #VCDspectroscopy

Matrix-isolation IR spectra of halogen–P and halogen–π complexes of phosphines and iodotrifluoroethylene (C2F3I) The C [[double bond, length as m-dash]] C stretching mode of iodotrifluoroethylene (ITFE) serves as a marker for halogen-bonding (XB) interactions in complexes with phosphines. The formation of C–I⋯P ...

Proudly presenting our new🔥paper in @chemcomm.rsc.org : We characterize halogen-bonded complexes of ITFE and various phosphines by means of matrix isolation IR spectroscopy in para-hydrogen.

doi.org/10.1039/D5CC...
@grk2376.bsky.social @solvationsci.bsky.social

A VCD study on micro-solvation and self-aggregation of N-acetyl tryptophan propylamide The analysis of VCD spectra recorded in hydrogen bonding solvents often requires the explicit consideration of solute–solvent interactions in the DFT-based spectral calculations. While such a micro-so...

Finally out in @pccp.rsc.org: Our VCD study on Ace-Trp-nPr describes an approach to guide the micro-solvation based spectra analyis with data on conformational and solvation preferences obtained from MD simulations.

▶️ doi.org/10.1039/D5CP...
@grk2376.bsky.social @solvationsci.bsky.social

Photochemical rearrangements of a [2.2]paracyclophane-based nitrene studied by vibrational CD spectroscopy Using VCD spectroscopy in combination with the matrix isolation technique, we investigate 4-azido-paracyclophane and its photochemical reaction products. We demonstrate that the isomers of the benzazi...

Shortly after defending her thesis, Frederike's second paper just appeared in @chemcomm.rsc.org! We investigated the rearrangement products of a [2.2]paracyclophane based nitrene, which could only be distinguished based on their #VCD spectra!

doi.org/10.1039/D5CC...
@grk2376.bsky.social
#chemsky

Clemens successfully defended his PhD thesis and presented his exciting work on the characterization of chiral azacryptands by #VCDspectroscopy. Congratulations, great job!

His latest paper:
doi.org/10.1002/chem...

#phdlife #proudprof #proudpi @grk2376.bsky.social

Congrats to Fredde for passing her PhD today.

Great work on matrix-isolation VCD spectroscopy for the characterization of chiral high spin nitrenes and their rearrangement products.

#phdlife #proudpi @grk2376.bsky.social

Matrix-isolation IR spectra of iodotrifluoroethylene (C2F3I) The infrared spectra of iodotrifluoroethylene (ITFE) recorded under matrix-isolation (MI) conditions in para-hydrogen, neon and argon were investigated. The experimental spectra were analyzed by compa...

Malte's paper on C2F3I is out in @pccp.rsc.org! The #matrixisolation IR spectra in para-H2 and Ne are perfectly described by anharmonic VPT2 calculations, and that there are two stable sites in Ar matrix. Dimerziation in Ar is discussed as well.

@grk2376.bsky.social
doi.org/10.1039/D5CP...

Total Synthesis of the Membrane Spanning Tetraether Lipid brGDGT Ia and Elucidation of Its Stereochemical Configuration Branched glycerol dialkyl glycerol tetraethers (brGDGT's) are membrane-spanning lipids produced by Acidobacteria, and used extensively in geochemistry as proxies. The first total synthesis of brGDGT ....

Together with the group of A.J. Minnaard of @unigroningen.bsky.social, we characterized the absolute configuration of cryptochiral 13,16-dimethyl octacosane by #VCDspectroscopy. Quite a challenge, especially with only very small sample quantities available, but possible!

doi.org/10.1002/chem...

Glad we could contribute to this groundbreaking work. #VCDspectroscopy helped elucidating the stereochemistry of the main product!

A CoA‐Transferase and Acyl‐CoA Dehydrogenase Convert 2‐(Carboxymethyl)cyclohexane‐1‐Carboxyl‐CoA During Anaerobic Naphthalene Degradation We identified a CoA-transferase and an acyl-CoA dehydrogenase involved in converting 2-(carboxymethyl)cyclohexane-1-carboxyl-CoA during anaerobic naphthalene degradation. This confirms the thn gene c...

The final paper of 2024, to which we contributed an absolute configuration by #VCDspectroscopy, is this wonderful study by Meckenstock and other from UDE. doi.org/10.1111/1462...

After 50 Years of Vibrational Circular Dichroism Spectroscopy: Challenges and Opportunities of Increasingly Accurate and Complex Experiments and Computations VCD research continues to thrive, driven by ongoing experimental and theoretical advances. Modern studies deal with increasingly complex samples featuring weak intermolecular interactions and shallow ...

Read our recent perspective article on the Challenges and Opportunities of Increasingly Accurate and Complex VCD Experiments and Computations, which is out now in #JPhysChem Letters.

pubs.acs.org/doi/10.1021/...

How complicated can it be to predict the #VCD of proline at different pH values? Deborah shows in her #firstfirstauthor paper in PCCP: Very! 🤯
Spoiler: The orientation of single H2O in large Pro-(H2O)n clusters affects the spectrum!
Read more here: pubs.rsc.org/en/content/a...

Vibrational Circular Dichroism of a Chiral Triplet Nitrene Investigated Under Matrix‐Isolation Conditions in Parahydrogen A chiral triplet nitrene was photochemically generated from the parent azide compound and characterized by means of matrix-isolation vibrational circular dichroism (VCD) spectroscopy. Despite the hig....

We finally succeeded in recording the VCD spectrum of a chiral high-spin organic triplet nitrene under MI conditions. Read the full story now in Chem. Eur. J.

👉 chemistry-europe.onlinelibrary.wiley.com/doi/full/10....

On Dec 1st, Corentin successfully defended his PhD thesis after not much more than three years with us. Today was his last day and we had to say good bye. Wishing you all the best for the future in Finland. 🇫🇮

Out now in #PCCP: Our matrix-isolation #vibrationalCD study on chiral oxiranes, which revealed some drastic matrix effects that can significantly complicate spectra analysis. A qualitative microscopic picture helps explaining and getting round them.

Read more here: doi.org/10.1039/D3CP...