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
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
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
Enantiopure, luminescent, cyclometalated Ir(III) complexes with N-heterocyclic carbene-naphthalimide chromophore: design, vibrational circular dichroism and TD-DFT calculations.
Sign Up to like & getrecommendations! Published in 2022 at "Dalton transactions"
DOI: 10.1039/d1dt04006e
Abstract: A series of chiral cyclometalated iridium complexes of the type [Ir(C^N)2(C^C:)], {(C^N) = ppy (2); dfppy (3)} featuring a naphthalimide N-heterocyclic carbene ligand (C^C:) = (Naphthalimide-NHC) are described and fully characterized. The racemic complexes rac-2… read more here.
Keywords: vibrational circular; circular dichroism; heterocyclic carbene; dft calculations ... See more keywords
Fourier Transform Infrared Spectroscopy and Vibrational Circular Dichroism Assisted Elucidation of the Solution-State Supramolecular Speciation in Racemic and Enantiopure Ketoprofen
Sign Up to like & getrecommendations! Published in 2022 at "Applied Spectroscopy"
DOI: 10.1177/00037028211060073
Abstract: The molecular structure and solution-state molecular interactions in the popular non-steroidal anti-inflammatory drug, ketoprofen, are extensively studied with the aim of gaining a better understanding of the chemical behavior of its solution state and its… read more here.
Keywords: vibrational circular; spectroscopy; solution state; solution ... See more keywords
Vibrational Circular Dichroism Study of Pipitzols and of Their Inverse Epimer Constituents α- and β-Pipitzol
Sign Up to like & getrecommendations! Published in 2022 at "Natural Product Communications"
DOI: 10.1177/1934578x221127970
Abstract: Inverse epimers are uncommon in nature and a lack of study of their vibrational circular dichroism (VCD) behavior seems evident. This is relevant, among other facts, since in the case of epimers, VCD has been… read more here.
Keywords: dichroism study; vcd; vibrational circular; circular dichroism ... See more keywords