Search results for "IR spectroscopy"

FT-IR spectroscopy : A powerful tool for studying the inter- and intraspecific biodiversity of cultivable non-Saccharomyces yeasts isolated from grap…

2016

International audience; The efficiency of the FT-IR technique for studying the inter- and intra biodiversity of cultivable non-Saccharomyces yeasts (NS) present in different must samples was examined. In first, the capacity of the technique FF-IR to study the global diversity of a given sample was compared to the pyrosequencing method, used as a reference technique. Seven different genera (Aureobasidium, Candida, Cryptococcus, Hanseniaspora, Issatchenkia, Metschnikowia and Pichia) were identified by FT-IR and also by pyrosequencing. Thirty-eight other genera were identified by pyrosequencing, but together they represented less than 6% of the average total population of 6 musts. Among the sp…

Chromophore-Protein Interplay During the Phytochrome Photocycle Revealed by Step-Scan FTIR Spectroscopy

2018

Phytochrome proteins regulate many photoresponses of plants and microorganisms. Light absorption causes isomerization of the biliverdin chromophore, which triggers a series of structural changes to activate the signaling domains of the protein. However, the structural changes are elusive, and therefore the molecular mechanism of signal transduction remains poorly understood. Here, we apply two-color step-scan infrared spectroscopy to the bacteriophytochrome from Deinococcus radiodurans. We show by recordings in H2O and D2O that the hydrogen bonds to the biliverdin D-ring carbonyl become disordered in the first intermediate (Lumi-R) forming a dynamic microenvironment, then completely detach …

Can copper(II) mediate Hoogsteen base-pairing in a left-handed DNA duplex? A pulse EPR study

2010

Pulse EPR spectroscopy is sued to investigate possible structural features of the copper(II) ion coordinated to poly(dG-dC) poly(dG-dC) in a frozen aqueous solution, and the structural change of the polynucleotide induced by the presence of the metal ion. Two different copper species were identified and their geometry explained by a molecular model. According to this model, one species is exclusively coordinated to a single guanine with the N7 nitrogen atom forming a coordinative bond with the copper. In the other species, a guanine and a cytosine form a ternary complex together with the copper ion. A copper crosslink between the N7 of guanine and N3 of cytosine is proposed as the most prob…

Experimental and theoretical NMR and IR studies of the side‐chain orientation effects on the backbone conformation of dehydrophenylalanine residue

2011

Conformation of N‐acetyl‐(E)‐dehydrophenylalanine N′, N′‐dimethylamide (Ac‐(E)‐ΔPhe‐NMe2) in solution, a member of (E)‐α, β‐dehydroamino acids, was studied by NMR and infrared spectroscopy and the results were compared with those obtained for (Z) isomer. To support the spectroscopic interpretation, the ϕ, ψ potential energy surfaces were calculated at the MP2/6‐31 + G(d,p) level of theory in chloroform solution modeled by the self‐consistent reaction field‐polarizable continuum model method. All minima were fully optimized by the MP2 method and their relative stabilities were analyzed in terms of π‐conjugation, internal H‐bonds and dipole interactions between carbonyl groups. The obtained N…

OH-related Infrared Absorption Bands in Oxide Glasses

2005

We report the infrared activity, in the spectral region of the OH stretching modes, of different composite silicate glasses whose chemical composition is established by X-ray fluorescence measurements. The analysis of the absorption line profiles is made in terms of different spectral contributions, Gaussian in shape. The comparison with analogous spectra obtained in vitreous silica samples with impurity concentrations < 100 part per million moles is evidence of the effects of the different oxides on the vibrational properties of the OH groups. In particular, for oxide glasses a red shift of the composite band at about 3670 cm(-1), assigned to the OH stretching modes of free Si-OH groups an…

Lysozyme Aggregation Driven by Unfolding: the Role of Metal Ions

2007

The characterization of molecular alkaly metal azides

2006

Matrix isolation infrared (IR) studies have been carried out on the vaporisation of the alkali-metal azides MN(3) (M = Na, K, Rb and Cs). The results show that under high vacuum conditions, molecular KN(3), RbN(3) and CsN(3) are present as stable high-temperature vapour species, together with variable amounts of nitrogen gas and the corresponding metal atoms. The characterisation of these molecular azides is supported by ab initio molecular orbital calculations and density functional theory (DFT) calculations, and for CsN(3) in particular, by the detection of the isotopomers CS((14)N(15)N(14)N) and Cs((15)N(14)N(14)N). The IR spectra are assigned to a "side-on" (C(2v)) structure by comparis…

Biogenic Selenium Nanoparticles: A Fine Characterization to Unveil Their Thermodynamic Stability

2021

Among the plethora of available metal(loid) nanomaterials (NMs), those containing selenium are interesting from an applicative perspective, due to their high biocompatibility. Microorganisms capable of coping with toxic Se-oxyanions generate mostly Se nanoparticles (SeNPs), representing an ideal and green alternative over the chemogenic synthesis to obtain thermodynamically stable NMs. However, their structural characterization, in terms of biomolecules and interactions stabilizing the biogenic colloidal solution, is still a black hole that impairs the exploitation of biogenic SeNP full potential. Here, spherical and thermodynamically stable SeNPs were produced by a metal(loid) tolerant Mic…

FT-IR spectroscopy studies of the breast cancer cell composition changes induced by Au-BSA nanoclusters

2016

Ab initio calculations and vibrational spectroscopy on the phenylenediamine isomers

1998

Molecular orbital calculations at HF and MP2 levels have been performed using the 6-3IG** basis set for full geometry optimization of the phenylenediamine isomers. Our results show that only a transoid conformer is found for o-phenylenediamine, whereas cis and trans conformers exist for m- and p-phenylenediamine. Vibrational normal modes have been also analyzed for the gas phase and in chloroform solution, and compared with experimental data we have obtained using FTIR spectroscopy. © 1998 Elsevier Science B.V.