Resolution, structures, and vibrational circular dichroism of helicoidal trinickel and tricobalt paddlewheel complexes.
Sign Up to like & getrecommendations! Published in 2020 at "Chirality"
DOI: 10.1002/chir.23211
Abstract: It has been recently shown that enantiomers of the helicoidal paddlewheel complex [Co3 (dpa)4 (CH3 CN)2 ]2+ (dpa = the anion of 2,2'-dipyridylamine) can be resolved using the chiral [As2 (tartrate)2 ]2- anion (AsT) and… read more here.
Keywords: ch3; dpa ch3; circular dichroism; dpa ... See more keywords
Competition between inter and intramolecular hydrogen bond evidenced by vibrational circular dichroism spectroscopy: The case of (1S,2R)-(-)-cis-1-amino-2-indanol.
Sign Up to like & getrecommendations! Published in 2021 at "Chirality"
DOI: 10.1002/chir.23362
Abstract: The infrared (IR) absorption and vibrational circular dichroism (VCD) spectra of an intramolecularly hydrogen-bonded chiral amino-alcohol, (1S,2R)-(-)-cis-1-amino-2-indanol, are studied in DMSO-d6 . The spectra are simulated at the density functional theory (DFT) level within the… read more here.
Keywords: hydrogen; circular dichroism; spectroscopy; vibrational circular ... See more keywords
Exploring Naproxen Cocrystals Through Solid‐State Vibrational Circular Dichroism
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DOI: 10.1002/chir.70027
Abstract: ABSTRACT Vibrational circular dichroism (VCD) spectroscopy appears as a useful method for characterizing optically active substances in the solid state. This is particularly important for active pharmaceutical ingredients. However, measurement and interpretation of the spectra… read more here.
Keywords: spectroscopy; circular dichroism; solid state; vibrational circular ... See more keywords
Revisiting the “Cluster‐In‐Solvent” Approach for Computational Spectroscopy: The Vibrational Circular Dichroism as a Test Case
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.70144
Abstract: The cluster‐in‐solvent approach, that is, the use of the quantum‐mechanical calculation of a spectral observable on a significant number of solute–solvent clusters extracted from semi‐classical simulations, is widely used in computational spectroscopy. However, identifying relevant… read more here.
Keywords: spectroscopy; computational spectroscopy; cluster solvent; solvent approach ... See more keywords
Solvent effect on vibrational circular dichroism of chiral amino acids
Sign Up to like & getrecommendations! Published in 2019 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-019-2419-0
Abstract: This work presents a computational insight into the vibrational circular dichroism (VCD) spectra of methionine, serine and glutamine in gas and solvent (water and methanol) phases with the aid of density functional theory. VCD spectra… read more here.
Keywords: amino acids; circular dichroism; effect; solvent effect ... See more keywords
Solid-state vibrational circular dichroism studies of L- and D-serine.
Sign Up to like & getrecommendations! Published in 2019 at "Analytical biochemistry"
DOI: 10.1016/j.ab.2019.05.016
Abstract: d-Serine is considered a key endogenous substance involved in several enzymatic reactions in the human body. In this study, solid-state vibrational circular dichroism (VCD) measurements of enantiomeric serine were performed for spectroscopic distinction between d-… read more here.
Keywords: solid state; state; state vibrational; circular dichroism ... See more keywords
Vibrational circular dichroism behavior of quinol cacalolides from Psacalium aff. sinuatum
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2020.128987
Abstract: Abstract In search to find levels of density functional theory (DFT) for the accurate prediction of vibrational circular dichroism (VCD) spectra of cacalolides, we undertook the evaluation of isomeric quinols. To gain compounds that provide… read more here.
Keywords: psacalium aff; theory; aff sinuatum; circular dichroism ... See more keywords
Quantum Cascade Laser-Based Vibrational Circular Dichroism Augmented by a Balanced Detection Scheme
Sign Up to like & getrecommendations! Published in 2022 at "Analytical Chemistry"
DOI: 10.1021/acs.analchem.2c01269
Abstract: Vibrational circular dichroism (VCD) constitutes a powerful technique, enabling the determination of the absolute configuration of molecules without the need for specialized reagents. While delivering critical information, VCD signals commonly are several orders of magnitude… read more here.
Keywords: quantum cascade; vibrational circular; cascade laser; balanced detection ... See more keywords
Time-Domain Quantum Cascade Laser-Based Vibrational Circular Dichroism Spectroscopy with Linear Dichroism Monitoring.
Sign Up to like & getrecommendations! Published in 2025 at "Analytical chemistry"
DOI: 10.1021/acs.analchem.5c05477
Abstract: Vibrational circular dichroism (VCD) offers sensitive structural information at the molecular scale by measuring the differential absorption of left- and right circularly polarized light associated with molecular vibrational transitions, enabling determination of configuration and detection… read more here.
Keywords: spectroscopy; time; circular dichroism; dichroism ... See more keywords
Vibrational Circular Dichroism from DFT Molecular Dynamics: The AWV Method
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00736
Abstract: The paper illustrates the Activity Weighted Velocities (AWV) methodology to compute Vibrational Circular Dichroism (VCD) anharmonic spectra from Density Functional Theory (DFT) molecular dynamics. AWV calculates the spectra by the Fourier Transform of the time… read more here.
Keywords: vibrational circular; dynamics awv; molecular dynamics; dft molecular ... See more keywords
Beyond the Rosenfeld Equation: Computation of Vibrational Circular Dichroism Spectra for Anisotropic Solutions.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b01156
Abstract: The difference in absorption of left and right circularly polarized light by chiral molecules can be described by the Rosenfeld equation for isotropic samples. It allows the assignment of the absolute stereochemistry by comparing experimental… read more here.
Keywords: computation; circular dichroism; rosenfeld equation; vibrational circular ... See more keywords