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 …

Theoretical Prediction of Structures, Vibrational Circular Dichroism, and Infrared Spectra of Chiral Be4B8 Cluster at Different Temperatures

CE Buelna-García, E Robles-Chaparro… - Molecules, 2021 - mdpi.com
Lowest-energy structures, the distribution of isomers, and their molecular properties depend
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

A Pérez‐Mellor, A Zehnacker - Chirality, 2017 - Wiley Online Library
The diastereomer diketopiperazine (DKP) peptides built on phenylalanine, namely, cyclo
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 …

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 …

The Curious Case of 2-Propyl-1H-benzimidazole in the Solid State: An Experimental and Theoretical Study

MM Quesada-Moreno, AJ Cruz-Cabeza… - The Journal of …, 2017 - ACS Publications
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 …

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 …

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 …

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 …

Perfluorinated 1 H-indazoles and hydrotris (indazol-1-yl) borates. Supramolecular organization and a new synthetic procedure to form scorpionate ligands

BK Munoz, WS Ojo, K Jacob, N Romero… - New Journal of …, 2014 - pubs.rsc.org
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 …