Vibrational circular dichroism spectroscopy of chiral molecular crystals: insights from theory
S Jähnigen - Angewandte Chemie International Edition, 2023 - Wiley Online Library
Chirality is a curious phenomenon that appears in various forms. While the concept of
molecular (RS‐) chirality is ubiquitous in chemistry, there are also more intricate forms of …
molecular (RS‐) chirality is ubiquitous in chemistry, there are also more intricate forms of …
Theoretical Prediction of Structures, Vibrational Circular Dichroism, and Infrared Spectra of Chiral Be4B8 Cluster at Different Temperatures
Lowest-energy structures, the distribution of isomers, and their molecular properties depend
significantly on geometry and temperature. Total energy computations using DFT …
significantly on geometry and temperature. Total energy computations using DFT …
Vibrational circular dichroism of a 2, 5‐diketopiperazine (DKP) peptide: Evidence for dimer formation in cyclo LL or LD diphenylalanine in the solid state
The diastereomer diketopiperazine (DKP) peptides built on phenylalanine, namely, cyclo
diphenylalanine LPhe‐LPhe and LPhe‐DPhe, were studied in the solid phase by vibrational …
diphenylalanine LPhe‐LPhe and LPhe‐DPhe, were studied in the solid phase by vibrational …
A vibrational circular dichroism (VCD) methodology for the measurement of enantiomeric excess in chiral compounds in the solid phase and for the complementary …
MM Quesada-Moreno, A Virgili, E Monteagudo… - Analyst, 2018 - pubs.rsc.org
For the first time, the success of a methodology for the determination of enantiomeric excess
(% ee) in chiral solid samples by vibrational circular dichroism (VCD) spectroscopy is …
(% ee) in chiral solid samples by vibrational circular dichroism (VCD) spectroscopy is …
Jet-cooled laser spectroscopy and solid-state vibrational circular dichroism of the cyclo-(Tyr-Phe) diketopiperazine dipeptide
J Dupont, R Guillot, V Lepère, A Zehnacker - Journal of Molecular Structure, 2022 - Elsevier
The structures of the diastereomer diketopiperazine dipeptides cyclo (LTyr-LPhe) and cyclo-
(DTyr-LPhe) are studied in the gas phase using resonance-enhanced two-photon ionization …
(DTyr-LPhe) are studied in the gas phase using resonance-enhanced two-photon ionization …
The Curious Case of 2-Propyl-1H-benzimidazole in the Solid State: An Experimental and Theoretical Study
2-Propyl-1 H-benzimidazole (2PrBzIm) is a small molecule, commercially available, which
displays a curious behavior in the solid state. 2PrBzIm, although devoid of chirality by fast …
displays a curious behavior in the solid state. 2PrBzIm, although devoid of chirality by fast …
NIR and UV induced transformations of indazole-3-carboxylic acid isolated in low temperature matrices
M Pagacz-Kostrzewa, W Szaniawska… - … Acta Part A: Molecular …, 2023 - Elsevier
The molecular structure and NIR and UV induced phototransformations of indazole-3-
carboxylic acid were studied in low temperature argon and nitrogen matrices by FTIR …
carboxylic acid were studied in low temperature argon and nitrogen matrices by FTIR …
Supramolecular organization of perfluorinated 1 H-indazoles in the solid state using X-ray crystallography, SSNMR and sensitive (VCD) and non sensitive (MIR, FIR …
MM Quesada-Moreno, JR Avilés-Moreno… - Physical Chemistry …, 2017 - pubs.rsc.org
1H-Indazole derivatives exhibit a remarkable property since some of them form chiral
supramolecular structures starting from achiral monomers. The present work deals with the …
supramolecular structures starting from achiral monomers. The present work deals with the …
Chiral self-assembly of enantiomerically pure (4S, 7R)-campho [2, 3-c] pyrazole in the solid state: a vibrational circular dichroism (VCD) and computational study
MM Quesada-Moreno, JR Avilés-Moreno… - Tetrahedron …, 2014 - Elsevier
NH-Indazoles in solid phase usually form Nsingle bondH⋯ N hydrogen bonds between
positions 1 and 2, which determine the secondary structure, forming dimers, trimers, or …
positions 1 and 2, which determine the secondary structure, forming dimers, trimers, or …
Perfluorinated 1 H-indazoles and hydrotris (indazol-1-yl) borates. Supramolecular organization and a new synthetic procedure to form scorpionate ligands
This paper describes the syntheses and full characterization of perfluorinated 1H-indazoles
2–5 and hydrotris (indazolyl) borate thallium complexes 6–9 that contain linear …
2–5 and hydrotris (indazolyl) borate thallium complexes 6–9 that contain linear …