Results 11 to 20 of about 2,440 (209)

Absolute Configuration Determination with Electronically Enhanced Vibrational Circular Dichroism. [PDF]

Angew Chem Int Ed Engl
We introduce a practical workflow for simulating vibrational circular dichroism spectra enhanced by vibronic coupling. We achieve qualitative agreement with experiment for Co(II) and Ni(II) spartein complexes, circumventing inaccuracies in theoretical excitation energy predictions.
Sapova M, Kumar C, Ashtari-Jafari S, Buma WJ, Visscher L.   +4 more
europepmc   +3 more sources

Single-Step Insertion of Organic Sulfur Into a Fe₆C Carbide Carbonyl Cluster, Including the Natural Amino Acid L-Cysteine: Vibrational Circular Dichroism and Chirality Transfer. [PDF]

Angew Chem Int Ed Engl
We describe a one‐pot synthetic procedure for the functionalization with organosulfur ligands of hexa‐iron carbide carbonyl clusters. This synthetic procedure is highly versatile and may be applied to alkyl, aryl, and functionalized organic sulfur reagents, including the chiral amino acids L‐ and D‐cysteine.
Forti F, Pellegrini A, Cesari C, Femoni C, Iapalucci MC, Mancinelli M, Zacchini S.   +6 more
europepmc   +2 more sources

Impact of conformation and intramolecular interactions on vibrational circular dichroism spectra identified with machine learning

Communications Chemistry, 2023
Vibrational Circular Dichroism (VCD) spectra often differ strongly from one conformer to another, even within the same absolute configuration of a molecule. Simulated molecular VCD spectra typically require expensive quantum chemical calculations for all
Tom Vermeyen, Ana Cunha, Patrick Bultinck, Wouter Herrebout   +3 more
doaj   +1 more source

Bioprospecting of Labdane-Type Diterpenes From Austroeupatorium laetevirens: Molecular Networking, Structural Elucidation, and Biological Activity Evaluation. [PDF]

Chem Biodivers
ABSTRACT Labdane‐type diterpenes are the main specialized metabolites in the Austroeupatorium genus, known for diverse biological activities. This study employed molecular networking to facilitate the identification of labdanes in Austroeupatorium laetevirens, alongside isolation, structural elucidation, and evaluation of anti‐Mycobacterium ...
Valeze FAP, de Souza MEV, Moreno BP, Sahm BDB, Ieque AL, Fernandes CS, Scodro RBL, Costa-Lotufo LV, do Carmo MRB, Batista ANL, Junior JMB, Basso EA, Sarragiotto MH, Baldoqui DC.   +13 more
europepmc   +2 more sources

Towards the Limits of Vibrational Circular Dichroism Spectroscopy: VCD Spectra of Some Alkyl Vinylethers [PDF]

Chirality, 2015
AbstractThree alkyl vinylethers from our collection of chiral samples were investigated through VCD spectroscopy, in combination with Density Functional Theory (DFT) calculations. Despite the simplicity of the compounds, reproducing all the spectral features is an involved task, since the many significantly populated conformers contribute to the total ...
ZINNA, FRANCESCO, PESCITELLI, GENNARO
openaire   +2 more sources

Absolute configuration and host-guest binding of chiral porphyrin-cages by a combined chiroptical and theoretical approach

Nature Communications, 2020
Vibrational circular dichroism (VCD) spectroscopy can be useful for determining the absolute configuration of chiral molecules, as long as the signal intensities are high enough. Here, the authors establish the absolute configurations of two large chiral
Jiangkun Ouyang, Anne Swartjes, Marc Geerts, Pieter J. Gilissen, Danni Wang, Paula C. P. Teeuwen, Paul Tinnemans, Nicolas Vanthuyne, Sara Chentouf, Floris P. J. T. Rutjes, Jean-Valère Naubron, Jeanne Crassous, Johannes A. A. W. Elemans, Roeland J. M. Nolte   +13 more
doaj   +1 more source

Interpreting vibrational circular dichroism spectra: the Cai•factor for absolute configuration with confidence

Journal of Cheminformatics, 2023
Vibrational circular dichroism (VCD) spectroscopy can generate the data required for the assignment of absolute configuration, but the spectra are hard to interpret.
Jonathan Lam, Richard J. Lewis, Jonathan M. Goodman   +2 more
doaj   +1 more source

Structure-Response Relationships in Rigid C₂-Symmetric Excitonic Systems: Principles, Modulation, and Functional Design Strategies. [PDF]

Chemphyschem
Rigid C2‐symmetric chromophores reveal how transition dipole orientation, magnitude, and conformational locking govern exciton coupling and g‐factor amplification, providing a structural blueprint for the rational design of advanced chiroptical molecular and material architectures.
Gómez-Oya I, Portela-Pino J, Ozcelik A, Alonso-Gómez JL.   +3 more
europepmc   +2 more sources

The Assignment of the Absolute Configuration of Non-Cyclic Sesquiterpenes by Vibrational and Electronic Circular Dichroism: The Example of Chiliadenus lopadusanus Metabolites

Biomolecules, 2021
9-Hydroxynerolidol, 9-oxonerolidol, and chiliadenol B are three farnesane-type sesquiterpenoids isolated from Chiliadenus lopadusanus that have shown an interesting activity against human pathogens as Gram+ and Gram− bacteria resistant to antibiotics ...
Giuseppe Mazzeo, Alessio Cimmino, Giovanna Longhi, Marco Masi, Antonio Evidente, Sergio Abbate   +5 more
doaj   +1 more source

Expanding chiral metamaterials for retrieving fingerprints via vibrational circular dichroism

Light: Science & Applications, 2023
Circular dichroism (CD) spectroscopy has been widely demonstrated for detecting chiral molecules. However, the determination of chiral mixtures with various concentrations and enantiomeric ratios can be a challenging task.
Cheng Xu, Zhihao Ren, Hong Zhou, Jingkai Zhou, Chong Pei Ho, Nan Wang, Chengkuo Lee   +6 more
doaj   +1 more source