Category: 18712-14-6

Related Products of 18712-14-6, The reaction rate of a catalyzed reaction is faster than the reaction rate of the uncatalyzed reaction at the same temperature.18712-14-6, Name is 3-Methoxybenzo[d]isothiazole 1,1-dioxide, molecular formula is C8H7NO3S. In a Article£¬once mentioned of 18712-14-6

Molecular structure and infrared spectra of the monomeric 3-(methoxy)-1,2-benzisothiazole 1,1-dioxide (methyl pseudosaccharyl ether)

The computational description of saccharin (1,2-benzisothiazol-3(2H)-one-1,1-dioxide) and its derivatives is difficult due to the presence of hypervalent S{double bond, long}O bonds in their structures. Therefore, in this investigation, the HF, DFT/B3LYP and MP2 methods were used to predict the geometry and the infrared spectrum of the saccharyl derivative 3-(methoxy)-1,2-benzisothiazole 1,1-dioxide (MBID). Their relative predictive capabilities were then evaluated by comparing the obtained results with experimentally available data, namely the newly obtained IR spectra of MBID isolated in low-temperature inert matrices. For each method, different basis sets [6-31++G(d,p), 6-31++G(3df,3pd), 6-311++G(d,p), 6-311++G(2df,2pd), 6-311++G(3df,3pd), aug-cc-pVDZ and aug-cc-pVTZ] were considered. The best overall agreement has been achieved at the B3LYP/6-311++G(3df,3pd) and B3LYP/6-31++G(3df,3pd) levels of theory, showing the adequacy of the B3LYP functional to describe the investigated properties in this type of compounds and stressing the relevance of including high-order polarization functions in the basis set. The chosen level of theory [B3LYP/6-311++G(3df,3pd)] was applied to analyze the vibrational spectra and the geometry of the title molecule. In agreement with the experiment, the C{single bond}O{single bond}C linkage in MBID is predicted by these calculations to exhibit considerably short (1.320 A) and long (1.442 A) (N{double bond, long})C{single bond}O and (H3)C{single bond}O bonds, respectively, and a hybridization of the central oxygen atom close to sp2 (the C{single bond}O{single bond}C angle is predicted to be ca. 117). This C{single bond}O{single bond}C bonding pattern fits the well-known high reactivity of MBID upon thermal rearrangement, which has been shown to result in easy selective [1,3?]-isomerization of the compound.

Sometimes chemists are able to propose two or more mechanisms that are consistent with the available data. Related Products of 18712-14-6, If a proposed mechanism predicts the wrong experimental rate law, however, the mechanism must be incorrect.Welcome to check out more blogs about 18712-14-6, in my other articles.

Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

Application of 18712-14-6, Chemistry is the experimental science by definition. We want to make observations to prove hypothesis. For this purpose, we perform experiments in the lab. 18712-14-6, Name is 3-Methoxybenzo[d]isothiazole 1,1-dioxide,introducing its new discovery.

The Chapman-type rearrangement in pseudosaccharins: The case of 3-(methoxy)-1,2-benzisothiazole 1,1-dioxide

The thermal Chapman-type rearrangement of the pseudosaccharin 3-(methoxy)-1,2-benzisothiazole 1,1-dioxide (MBID) into 2-methyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide (MBIOD) was investigated on the basis of computational models and knowledge of the structure of the reactant and product in the isolated and solid phases. X-ray diffraction was used to obtain the structure of the substrate in the crystalline phase, providing fundamental structural data for the development of the theoretical models used to investigate the reaction mechanism in the condensed phase. The intra- and different intermolecular mechanisms were compared on energetic grounds, based on the various developed theoretical models of the rearrangement reactions. The energetic preference (ca. 3.2 kJ mol-1, B3LYP/6-31+G(d,p)) of inter- over intramolecular transfer of the methyl group is predicted for the “quasi-simultaneous” transfer of the methyl groups model, explaining the potential of MBID towards [1,3?]-isomerization to MBIOD in the condensed phases. The predicted lower energy of MBIOD relative to MBID (ca. 60 kJ mol-1), due to the lower steric hindrance in the MBIOD molecule, acts as a molecular motor for the observed thermal rearrangement.

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Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

18712-14-6, Name is 3-Methoxybenzo[d]isothiazole 1,1-dioxide, belongs to isothiazole compound, is a common compound. Recommanded Product: 3-Methoxybenzo[d]isothiazole 1,1-dioxideIn an article, once mentioned the new application about 18712-14-6.

Collection of ion-trap mass spectre of sulfonylurea pyrolysis products

The pyrograms of 14 sulfonylureas, i.e. herbicides characterized by high biological activity and low application dose are discussed and the mass spectra of over 30 relevant pyrolysis products as obtained with a heated filament pyrolyzer interfaced to a capillary gas chromatograph/ion-trap detector mass spectrometer are presented. Such a data compilation is useful for diagnostic purposes for both intact sulfonylureas and their metabolites after degradation in soil, because metabolites and pyrolysis products are often identical and most of their mass spectra are lacking in commercially available mass spectral libraries. The performance of the ion-trap detector based on the quality of the mass spectra is briefly discussed.

Because enzymes can increase reaction rates by enormous factors and tend to be very specific, Recommanded Product: 3-Methoxybenzo[d]isothiazole 1,1-dioxide, typically producing only a single product in quantitative yield, they are the focus of active research.you can also check out more blogs about 18712-14-6

Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

Chemistry is an experimental science, and the best way to enjoy it and learn about it is performing experiments. Safety of 3-Methoxybenzo[d]isothiazole 1,1-dioxide. Introducing a new discovery about 18712-14-6, Name is 3-Methoxybenzo[d]isothiazole 1,1-dioxide

First observation of Chapman rearrangement of a pseudosaccharyl ether in the solid state: the thermal isomerization of 3-(methoxy)-1,2-benzisothiazole 1,1-dioxide revisited

3-(Methoxy)-1,2-benzisothiazole 1,1-dioxide, a pseudosaccharyl ether, was long ago known to undergo a thermal Chapman-like [1,3?]-isomerization to the corresponding N-methyl pseudosaccharin at temperatures above its melting point (ca. 184 C) [Hettler H., Tetrahedron Lett. 1968, 15, 1793]. In the present study, it is shown that this rearrangement can also take place in the solid state, at temperatures as low as 150 C. This was the first observation of a Chapman-like [1,3?]-isomerization in pseudosaccharyl ethers in the solid state. The study has been carried out by a multidisciplinary approach using temperature dependent infrared spectroscopy, differential scanning calorimetry (DSC), and polarized light thermomicroscopy, complemented by theoretical methods.

The proportionality constant is the rate constant for the particular unimolecular reaction. the reaction rate is directly proportional to the concentration of the reactant. I hope my blog about 18712-14-6 is helpful to your research. Safety of 3-Methoxybenzo[d]isothiazole 1,1-dioxide

Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

One of the major reasons for studying chemical kinetics is to use measurements of the macroscopic properties of a system, Safety of 3-Methoxybenzo[d]isothiazole 1,1-dioxide, such as the rate of change in the concentration of reactants or products with time.In a article, mentioned the application of 18712-14-6, Name is 3-Methoxybenzo[d]isothiazole 1,1-dioxide, molecular formula is C8H7NO3S

Collection of ion-trap mass spectre of sulfonylurea pyrolysis products

The pyrograms of 14 sulfonylureas, i.e. herbicides characterized by high biological activity and low application dose are discussed and the mass spectra of over 30 relevant pyrolysis products as obtained with a heated filament pyrolyzer interfaced to a capillary gas chromatograph/ion-trap detector mass spectrometer are presented. Such a data compilation is useful for diagnostic purposes for both intact sulfonylureas and their metabolites after degradation in soil, because metabolites and pyrolysis products are often identical and most of their mass spectra are lacking in commercially available mass spectral libraries. The performance of the ion-trap detector based on the quality of the mass spectra is briefly discussed.

Sometimes chemists are able to propose two or more mechanisms that are consistent with the available data. Safety of 3-Methoxybenzo[d]isothiazole 1,1-dioxide, If a proposed mechanism predicts the wrong experimental rate law, however, the mechanism must be incorrect.Welcome to check out more blogs about 18712-14-6, in my other articles.

Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

Chemistry is an experimental science, and the best way to enjoy it and learn about it is performing experiments. Recommanded Product: 3-Methoxybenzo[d]isothiazole 1,1-dioxide. Introducing a new discovery about 18712-14-6, Name is 3-Methoxybenzo[d]isothiazole 1,1-dioxide

First observation of Chapman rearrangement of a pseudosaccharyl ether in the solid state: the thermal isomerization of 3-(methoxy)-1,2-benzisothiazole 1,1-dioxide revisited

3-(Methoxy)-1,2-benzisothiazole 1,1-dioxide, a pseudosaccharyl ether, was long ago known to undergo a thermal Chapman-like [1,3?]-isomerization to the corresponding N-methyl pseudosaccharin at temperatures above its melting point (ca. 184 C) [Hettler H., Tetrahedron Lett. 1968, 15, 1793]. In the present study, it is shown that this rearrangement can also take place in the solid state, at temperatures as low as 150 C. This was the first observation of a Chapman-like [1,3?]-isomerization in pseudosaccharyl ethers in the solid state. The study has been carried out by a multidisciplinary approach using temperature dependent infrared spectroscopy, differential scanning calorimetry (DSC), and polarized light thermomicroscopy, complemented by theoretical methods.

Note that a catalyst decreases the activation energy for both the forward and the reverse reactions and hence accelerates both the forward and the reverse reactions.Recommanded Product: 3-Methoxybenzo[d]isothiazole 1,1-dioxide, you can also check out more blogs about18712-14-6

Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

Application of 18712-14-6, A catalyst don’t appear in the overall stoichiometry of the reaction it catalyzes, but it must appear in at least one of the elementary reactions in the mechanism for the catalyzed reaction. 18712-14-6, Name is 3-Methoxybenzo[d]isothiazole 1,1-dioxide, molecular formula is C8H7NO3S. In a Article£¬once mentioned of 18712-14-6

The Chapman-type rearrangement in pseudosaccharins: The case of 3-(methoxy)-1,2-benzisothiazole 1,1-dioxide

The thermal Chapman-type rearrangement of the pseudosaccharin 3-(methoxy)-1,2-benzisothiazole 1,1-dioxide (MBID) into 2-methyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide (MBIOD) was investigated on the basis of computational models and knowledge of the structure of the reactant and product in the isolated and solid phases. X-ray diffraction was used to obtain the structure of the substrate in the crystalline phase, providing fundamental structural data for the development of the theoretical models used to investigate the reaction mechanism in the condensed phase. The intra- and different intermolecular mechanisms were compared on energetic grounds, based on the various developed theoretical models of the rearrangement reactions. The energetic preference (ca. 3.2 kJ mol-1, B3LYP/6-31+G(d,p)) of inter- over intramolecular transfer of the methyl group is predicted for the “quasi-simultaneous” transfer of the methyl groups model, explaining the potential of MBID towards [1,3?]-isomerization to MBIOD in the condensed phases. The predicted lower energy of MBIOD relative to MBID (ca. 60 kJ mol-1), due to the lower steric hindrance in the MBIOD molecule, acts as a molecular motor for the observed thermal rearrangement.

Balanced chemical reaction does not necessarily reveal either the individual elementary reactions by which a reaction occurs or its rate law.Application of 18712-14-6. In my other articles, you can also check out more blogs about 18712-14-6

Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

18712-14-6, Chemistry is the experimental science by definition. We want to make observations to prove hypothesis. For this purpose, we perform experiments in the lab. 18712-14-6, Name is 3-Methoxybenzo[d]isothiazole 1,1-dioxide,introducing its new discovery.

Molecular structure and infrared spectra of the monomeric 3-(methoxy)-1,2-benzisothiazole 1,1-dioxide (methyl pseudosaccharyl ether)

The computational description of saccharin (1,2-benzisothiazol-3(2H)-one-1,1-dioxide) and its derivatives is difficult due to the presence of hypervalent S{double bond, long}O bonds in their structures. Therefore, in this investigation, the HF, DFT/B3LYP and MP2 methods were used to predict the geometry and the infrared spectrum of the saccharyl derivative 3-(methoxy)-1,2-benzisothiazole 1,1-dioxide (MBID). Their relative predictive capabilities were then evaluated by comparing the obtained results with experimentally available data, namely the newly obtained IR spectra of MBID isolated in low-temperature inert matrices. For each method, different basis sets [6-31++G(d,p), 6-31++G(3df,3pd), 6-311++G(d,p), 6-311++G(2df,2pd), 6-311++G(3df,3pd), aug-cc-pVDZ and aug-cc-pVTZ] were considered. The best overall agreement has been achieved at the B3LYP/6-311++G(3df,3pd) and B3LYP/6-31++G(3df,3pd) levels of theory, showing the adequacy of the B3LYP functional to describe the investigated properties in this type of compounds and stressing the relevance of including high-order polarization functions in the basis set. The chosen level of theory [B3LYP/6-311++G(3df,3pd)] was applied to analyze the vibrational spectra and the geometry of the title molecule. In agreement with the experiment, the C{single bond}O{single bond}C linkage in MBID is predicted by these calculations to exhibit considerably short (1.320 A) and long (1.442 A) (N{double bond, long})C{single bond}O and (H3)C{single bond}O bonds, respectively, and a hybridization of the central oxygen atom close to sp2 (the C{single bond}O{single bond}C angle is predicted to be ca. 117). This C{single bond}O{single bond}C bonding pattern fits the well-known high reactivity of MBID upon thermal rearrangement, which has been shown to result in easy selective [1,3?]-isomerization of the compound.

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Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com