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PubMed1993

Comparison of acyl-carrier protein and other protein structures in aqueous solutions by Fourier-transform infrared spectroscopy.

Protein solution structures were analyzed by horizontal attenuated total reflectance (ATR) FTIR spectroscopy. Secondary structure compositions determined from analyses of amide-I and II region and amide-III region difference spectra were compared. Data for proteins of known solution structure, cytochrome c, concanavalin A and lysozyme, were compared with those reported in the literature. Melittin, a peptide from bee venom whose secondary structural configuration varies depending upon solution conditions was also examined. Acyl-carrier protein (ACP) is a small protein of recognized dynamic structure that in its diverse physiologic roles interacts specifically with numerous different proteins. Horizontal ATR FTIR analysis of ACP's secondary structure indicated a predominantly helical structure best defined as a combination of ordered and disordered helices. The FTIR-derived structural composition agreed with those determined for ACP by other techniques. Comparison of independent analyses of the amide-I and III regions to determine protein configuration compositions was a useful method of verifying the internal consistency of the calculated structural compositions of dynamically-structured proteins.

Acyl Carrier Protein↗
PubMed2004

In situ Fourier-transform infrared spectroscopy studies of inorganic ions adsorption on metal oxides and hydroxides.

In this work, the studies describing the use of attenuated total reflection-infrared spectroscopy to obtain information on the sorption mechanism of inorganic ions on metal oxy-hydroxides are reviewed. ATR-IR is amongst the rare techniques which allow to analyze the sorption phenomena in situ and led to several results about the speciation of sorbed anions (sulfate, carbonate, phosphate, perchlorate, ...) or ternary inorganic complexes since it is able to distinguish outer-sphere and inner-sphere complexes. The principles of this method are summarized, and the experimental protocols, the results and the limitations are elaborated. The sample deposition method, initially based on a paste or a concentrated suspension, has evolved towards the coating of the ATR crystal by a colloid layer, increasing the sensibility and the reproducibility of the measurements. Observed absorption frequencies of ions sorbed on metal oxy-hydroxides (goethite, hematite, alumina, silica, TiO2, ...) are reported to help the identification of peaks in new experimental works. This method, characterized by an in situ analysis performed with a special cell used in a widespread instrumentation (IR spectrometer), is very recent but its advantages suitable for the current problems in the sorption field should help its rapid development for the next years.

Journal Article↗
PubMed2000

In situ adsorption studies at silica/solution interfaces by attenuated total internal reflection fourier transform infrared spectroscopy: examination of adsorption models in normal-phase liquid chromatography

ATR-FT-IR spectroscopy was employed to the study the adsorption of ethyl acetate and 2-propanol to the surface of thin silica sol-gel films in contact with n-heptane solutions. In situ vibrational spectra of silica-adsorbed species provided information regarding the mechanisms of solute retention and elution in normal-phase chromatography. Previous normal-phase chromatographic studies of ethyl acetate adsorption revealed nonlinear isotherms which were explained by both bilayer and adsorbate delocalization models. Infrared spectra of ethyl acetate at the silica surface versus concentration showed that nonlinear adsorption can be attributed to site heterogeneity, where adsorption to free silanols and surface-adsorbed water can be distinguished. Least-squares modeling of the data produced resolved spectra for the two sites and adsorption equilibrium constants that differed by about an order of magnitude. Adsorption of 2-propanol was best modeled by a single Langmuir isotherm showing no significant difference in adsorption energy for the two sites; 2-propanol was shown to easily displace ethyl acetate from the silica surface. Ethyl acetate could also displace 2-propanol from the silica, and least-squares modeling again revealed two-adsorbed-component spectra for ethyl acetate that were indistinguishable from spectra obtained when ethyl acetate adsorbed directly onto the surface.

Journal Article↗
PubMed2000

Calmodulin remains extended upon binding to smooth muscle caldesmon: a combined small-angle scattering and fourier transform infrared spectroscopy study.

We show that calmodulin (CaM) has an extended conformation in its complexes with sequences from the smooth muscle thin filament protein caldesmon (CaD) by using small-angle X-ray and neutron scattering with contrast variation. The CaD sequences used in these experiments were a C-terminal fragment, 22kCaD, and a smaller peptide sequence within this fragment, MG56C. Each of these sequences contains the CaM-binding sites A and B previously shown to interact with the C- and N-terminal lobes of CaM, respectively [Wang et al. (1997) Biochemistry 36, 15026]. By modeling the scattering data, we show that the majority of the MG56C sequence binds to the N-terminal domain of CaM. FTIR data on CaM complexed with 22kCaD or with MG56C peptide show the 22kCaD sequence contains unordered, helix, and extended structures, and that the extended structures reside primarily in the MG56C portion of the sequence. There are small changes in secondary structure, involving approximately 12 residues, induced by CaM binding to CaD. These changes involve a net decrease in extended structures accompanied by an increase in alpha-helix, and they occur within the CaM and/or in the MG56C sequence.

Animals↗
PubMed2005

Modification of MCM-48-, SBA-15-, MCF-, and MSU-type mesoporous silicas with transition metal oxides using the molecular designed dispersion method.

Four various mesoporous silicas (MCM-48, SBA-15, MCF, and MSU) were modified by the molecular designed dispersion method using Fe(acac)3, Cr(acac)3, and Cu(acac)2 complexes. The deposition was performed at the same concentration of the metal acetylacetonate (acac) complex in a toluene solution. All as-synthesized samples were investigated by diffuse reflectance infrared Fourier transform spectroscopy, Fourier transform infrared photoacoustic spectroscopy, and thermogravimetric analysis. The calcined materials were studied with respect to their textural properties (Brunauer-Emmett-Teller adsorption isotherm) and chemical composition (electron microprobe analysis). It allowed elucidation of the mechanism of interaction between the acac complex and the silanol groups. For the MCM-48, SBA-15, and MCF materials, the formation of hydrogen bonding was found for the chromium- and copper-modified samples, whereas the Fe-containing materials showed the ligand exchange mechanism. The strong interaction of the MSU support and the different acetylacetonate complexes, resulting in a loss of at least one acac ligand, was observed. The mesoporous silicas modified with transition metal oxides were studied by UV-vis-DR spectroscopy. The different metal dispersions were found for the samples containing various transition metal oxides.

Journal Article↗
PubMed2006

New types of nonclassical iridium carbonyls formed in Ir-ZSM-5: a Fourier transform infrared spectroscopy investigation.

In this work we report some new nonclassical carbonyls of iridium formed after CO adsorption on Ir-ZSM-5 (Ir-MFI). Mainly Ir+ cations were found on sample activated at 523 K and reduced by CO at the same temperature. With CO they formed Ir+(CO)2 gem-dicarbonyls (2104 and 2033 cm(-1)) that decomposed at 673 K without leaving a measurable fraction of monocarbonyls. The dicarbonyl structure was established by 12CO-13CO coadsortpion experiments. In the presence of CO in the gaseous phase and at ambient temperature the Ir+(CO)2 dicarbonyls were converted into Ir+(CO)3 species (2182, 2099, and 2074 cm(-1)). At 100 K these complexes are able to accommodate a fourth CO molecule thus producing tetracarbonyls (2155, 2145, 2125, and 2105 cm(-1)). The results are explained by the high coordinative unsaturation of the Ir+ cations in the ZSM-5 matrix. This is also the reason for the formation of mixed Ir+(H2O)(CO)2 species after CO-H2O coadsorption (2087 and 2015 cm(-1)). Evacuation of the sample at 673 K, followed by treatment with CO at 523 K, generates Ir2+ cations. With CO these cations form another kind of geminal complex, namely, Ir2+(CO)2 species (2173 and 2129 cm(-1)). Here again, the structure was confirmed by 12CO-13CO coadsortpion experiments. These dicarbonyls are decomposed at 573 K (again without producing monocarbonyls) and are able to accommodate additionally neither CO nor water molecules. The results are explained by the smaller cationic radius of Ir2+ (as compared to Ir+), which is associated with a decrease of the number of ligands required for coordinative saturation.

Journal Article↗
PubMed2006

Characterization by fourier transform infrared spectroscopy (FT-IR) and 2D IR correlation spectroscopy of PAMAM dendrimer.

FT-IR and 2D correlation spectroscopy were employed to study the microstructural changes occurring during phase transitions of a liquid crystal poly(amidoamine) codendrimer (PAMAM (L1)16(L2)16) generation 3, functionalized on the terminal groups by one-chain promesogenic calamitic units (4-(4'-decyloxybenzoyloxy)salicylaldehyde (L1)) and two-chain promesogenic calamitic units (4-(3',4'-didecyloxybenzoyloxy)salicylaldehyde (L2)). Spectral modifications associated with molecular conformation rearrangements allowing for molecular shape change on going from a liquid-crystalline organization to another were found. The transition temperatures were calculated, and they are in good agreement with the DSC data. Spectral analysis gives evidence of the LC phase transitions and to an additional transition associated with the existence of conformers. Various types of hydrogen bonding have been established.

Journal Article↗
PubMed2002

In situ Fourier transform infrared spectroscopy as an efficient tool for determination of reaction kinetics.

The performance of new FTIR-based monitoring technology to representatively determine reaction kinetics has been demonstrated on an example of homogeneously catalyzed liquid-phase sucrose hydrolysis to fructose and glucose. The reaction kinetics were investigated by using the ReactIR 1000 reaction analysis system, which enables determination of the component concentration from its characteristic FTIR spectrum. During the sucrose inversion, the ReactIR 1000 instrument connected to a computer controlled standard glass batch reactor provided the required operating conditions and information about the component concentration in real-time. We have studied the influence of hydrogen ion concentration, temperature and initial concentration of sucrose on the sucrose disappearance rate. It was found out that the inversion of sucrose is an irreversible reaction, which is not affected by the formation of fructose and glucose in the liquid-phase. Then, the parameters of the kinetic model (i.e., reaction rate constant and activation energy) were calculated. A comparison of the model output and the measured data showed that the kinetics of the sucrose inversion could be well described by means of the pseudo first-order kinetic model. Finally, the method of determining the kinetic model by FTIR spectroscopy was verified by comparing the results obtained in the batch reactor with the results obtained in the continuously stirred tank reactor.

Journal Article↗
PubMed2006

A comparison of experimental and calculated spectra of HNO3 in the near-infrared using Fourier transform infrared spectroscopy and vibrational perturbation theory.

This work combines new laboratory studies of the near-infrared vibrational spectra of HNO3 with theoretical predictions of these spectra as a means to understand the properties of this molecule at energies well above the fundamental region. Trends in overtone and combination band energy levels and intensities are compiled and examined. The theoretical calculations are in excellent agreement with the observed frequencies and intensities of the transitions in this spectral region. The calculations also serve as a valuable aid for assigning many of the transitions. This work validates the ab initio generated potential energy surface for HNO3 by comparing vibrational perturbation theory calculations to experimental spectra focused on combination band and overtone absorptions.

Journal Article↗
PubMed1990

Simultaneous monitoring of light-induced changes in protein side-group protonation, chromophore isomerization, and backbone motion of bacteriorhodopsin by time-resolved Fourier-transform infrared spectroscopy.

Absorbance changes in the infrared and visible spectral range were measured in parallel during the photocycle of light-adapted bacteriorhodopsin, which is accompanied by a vectorial proton transfer. A global fit analysis yielded the same rate constants for the chromophore reactions, for protonation changes of protein side groups, and for the backbone motion. From this result we conclude that all reactions in various parts of the protein are synchronized to each other and that no independent cycles exist for different parts. The carbonyl vibration of Asp-85, indicating its protonation, appears with the same rate constant as the Schiff base deprotonation. The carbonyl vibration of Asp-96 disappears, indicating most likely its deprotonation, with the same rate constant as for the Schiff base reprotonation. This result supports the proposed mechanism in which the protonated Schiff base, a deprotonated aspartic acid (Asp-85) on the proton-release pathway, and a protonated aspartic acid (Asp-96) on the proton-uptake pathway act as internal catalytic proton-binding sites.

Journal Article↗