captax and 2-mercaptobenzoxazole

Through the combination of heterocyclic thiones with variation in the identity of the heterocyclic elements, namely, imidazolidine-2-thione, 2-mercaptobenzimidazole, 2-mercapto-5-methylbenzimidazole, 2-mercaptobenzoxazole, and 2-mercaptobenzothiazole with the common halogen-bond donors 1,2-, 1,3-, and 1,4-diiodotetrafluorobenzene, 1,3,5-trifluorotriiodobenzene, and tetraiodoethylene, a series of 18 new crystalline structures were characterized. In most cases, N-H...S hydrogen bonding was observed, with these interactions in imidazole-containing structures typically resulting in two-dimensional motifs (i.e. ribbons). Lacking the second N-H group, the thiazole and oxazole hydrogen bonding resulted in only dimeric pairs. C-I...S and C-I...I halogen bonding, as well as C=S...I chalcogen bonding, served to consolidate the packing by linking the hydrogen-bonding ribbons or dimeric pairs.

Topics: Benzothiazoles; Chalcogens; Crystallography, X-Ray; Ethylenethiourea; Halogens; Hydrogen Bonding; Polymers; Thiones

This study introduces a novel method of solid phase extraction (SPE), preconcentration and HPLC determination of 2-mercaptobenzimidazole (2MBI), 2-mercaptobenzoxazole (2MBO) and 2-mercaptobenzothiazole (2MBT) from an aqueous solution by a SPE cartridge loaded with copper oxide nanoparticles. Results demonstrated that copper oxide nanoparticles are quite efficient for extraction and preconcentration of trace amounts of these mercaptans at room temperature. The study also investigated the effects of parameters such as pH, buffer and its volume, electrolyte concentration, flow rate of the test solution, composition and volume of the desorbing solvent, accepted tolerable volume, amount of adsorbent, reusability of cartridges and evidence of some co-existing species on extraction and determination of the above mentioned mercaptans. The method showed good linearity for determination of these mercaptans in the range of 0.01-10 μg mL(-1) with regression coefficients better than 0.9969. The limits of detection (LODs) evaluations were 0.0021, 0.0027 and 0.0019 μg mL(-1) for 2MBT, 2MBO and 2MBI, respectively. The relative standard deviations (RSDs) for 0.2 μg mL(-1) and 5 μg mL(-1) of the measured mercaptans were below 3.04% and 4.23%, respectively. Ramin Power Plant (3000 MW, Ahvaz, Iran) cooling water containing some 2MBT (as corrosion inhibitor) was used as the real sample. Recovery tests with spiked levels of 2MBT, 2MBI and 2MBO were carried out and satisfied results were obtained.

Topics: Adsorption; Benzimidazoles; Benzothiazoles; Benzoxazoles; Chromatography, High Pressure Liquid; Copper; Hydrogen-Ion Concentration; Industrial Waste; Nanoparticles; Solid Phase Extraction; Sulfhydryl Compounds; Wastewater; Water Pollutants, Chemical

Quantum chemistry calculations have been performed using Gaussian03 program to compute optimized geometry, harmonic vibrational frequency along with intensities in IR and Raman spectra and atomic charges at RHF/6-31+G*, B3LYP/6-31+G* and B3LYP/6-31++G* levels for 2-mercaptobenzothiazole (MBT, C(7)H(5)NS(2)) and 2-mercaptobenzoxazole (MBO, C(7)H(5)NOS) in the ground state. The scaled harmonic vibrational frequencies have been compared with experimental FT-IR and FT-Raman spectra. The results show that the scaled theoretical vibrational frequencies is very good agreement with the experimental values. A detailed interpretation of the infrared and Raman spectra of 2-mercaptobenzothiazole and 2-mercaptobenzoxazole was reported. Comparison of calculated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes.

Topics: Benzothiazoles; Benzoxazoles; Carbon; Hydrogen Bonding; Models, Biological; Models, Chemical; Molecular Conformation; Molecular Structure; Quantum Theory; Spectroscopy, Fourier Transform Infrared; Sulfhydryl Compounds; Vibration

A rapid sensitive and versatile method for simultaneous determination of 2-mercaptobenzothiazole (MBT) and 2-mercaptobezoxazole (MBO) based on the square wave voltammetric (SWV) using mercury drop electrode (SMDE) has been presented. A three-electrode system containing SMDE working electrode, Pt auxiliary electrode and Ag/AgCl reference electrode was used throughout. The linear calibration graphs are in the concentration range of 7-40 microg mL(-1) and the equations are: (Deltai)=1.372CMBT-9.112 (r=0.9982) and (Deltai)=0.246CMBO-1.736 (r=0.9985) for MBT and MBO, respectively. Partial least squares regression (PLS) was applied to resolve the seriously overlapped voltammograms without any pre-separation step. The five level partial factorial design was used as calibration design method and the cross-validation method was used to select the number of significant factor for PLS model building. Five significant PLS components are used for MBT and MBO. A set of synthetic sample mixtures were used to validate the propose method. The root-mean-square errors of predictions (RMSEPs) and percent of relative prediction errors (RPEs) are 0.841 and 0.777 microg mL(-1) and +/-3.58 and +/-3.74% for MBT and MBO, respectively. The developed method was then applied to the analysis of these two compounds in different water samples with satisfactory results.

Topics: Benzothiazoles; Benzoxazoles; Calibration; Electrochemistry; Electrodes; Hydrogen-Ion Concentration; Least-Squares Analysis; Models, Chemical; Models, Statistical; Multivariate Analysis; Regression Analysis; Reproducibility of Results; Sulfhydryl Compounds; Water

In this study, the adsorption orientation for 2-mercaptobenzothiazole (MBT) and 2-mercaptobenzoxazole (MBO) on to silver mirror and silver sol substrates have been studied by surface enhanced Raman scattering (SERS). The MBT and MBO were chemisorbed on both silver mirror and silver sol after deprotonation with a tilted orientation to the silver surfaces. The surface enhanced properties of MBT and MBO showed that the substrate of silver mirror was superior to the sliver sol. The SERS spectra of MBT and MBO revealed that both of the MBT and MBO were adsorbed on silver surfaces strongly by a common sulfur molecule and a sulfur atom from MBT and an oxygen atom from MBO. Therefore, the adsorption orientation of MBT and MBO was little tilted perpendicularly to the silver surfaces. The adsorption geometry did not undergo any significant changes in acidic and basic solutions. It showed that the adsorption orientation for MBT and MBO were stable in the both solutions.

Topics: Adsorption; Benzothiazoles; Benzoxazoles; Hydrogen-Ion Concentration; Microscopy, Electron, Scanning; Silver; Spectroscopy, Fourier Transform Infrared; Spectrum Analysis, Raman; Sulfhydryl Compounds; Vibration