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Mohammad Esmaïl Alikhani - One of the best experts on this subject based on the ideXlab platform.
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Toward a quantitative evaluation of the strength of Cp2M···η2–Borate interactions
Theoretical Chemistry Accounts, 2017Co-Authors: Jingwen Zhu, Emilie-laure Zins, Mohammad Esmaïl AlikhaniAbstract:Amine-boranes might be a crucial material toward a successful energy transition. A precise description of metal–ligand interactions involved in the homogeneous catalysis of the dehydrogenation of amine-boranes would represent a major step toward a global understanding of the reaction process. η2 interactions between Borates and organometallic compounds were identified as key intermediates in the reaction pathways. Herein are proposed tailored topological descriptors to measure the efficiency of several metallocenes to activate B–H bonds in prototypical Cp2M···η2–Borates complexes. The combined use of QTAIM and ELF partitions were used to ascertain the 3C/2e interactions between Borates and metallocenes. The strength of the B–H bond is affected by two different parameters: the nature of the ligands bonded to the Borates and the effect of the interaction with the metallocene. The use of tailored descriptors allows to evaluate the activation of the B–H bond due to the sole effect of the interaction between the Borates and the metallocenes. Herein, we suggest the concomitant use of the electron density ratios $$\frac{{\rho \left( {{\text{BCP}}\;{\text{B}} - {\text{H}}_{\text{complex}} } \right)}}{{\rho \left( {{\text{BCP}}\;{\text{B}} - {\text{H}}_{{{\text{free}}\;{\text{Borate}}}} } \right)}}$$ρBCPB-HcomplexρBCPB-HfreeBorate and distance ratios $$\frac{{d\left( {{\text{B}} - {\text{H}}_{\text{complex}} } \right)}}{{d\left( {{\text{BCP}}\;{\text{B}} - {\text{H}}_{\text{free Borate}} } \right)}}$$dB-HcomplexdBCPB-Hfree Borate of the B–H bonds to classify the {Borates + metallocenes} systems as a function of the strength of the B–H interaction with the metallocene. We further suggest to complement this evaluation based on the QTAIM analysis by a quantization of the contribution of the metallic center on the protonated basin defined within the ELF framework.
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Toward a quantitative evaluation of the strength of Cp_2M···η ^2–Borate interactions
Theoretical Chemistry Accounts, 2017Co-Authors: Jingwen Zhu, Emilie-laure Zins, Mohammad Esmaïl AlikhaniAbstract:Amine-boranes might be a crucial material toward a successful energy transition. A precise description of metal–ligand interactions involved in the homogeneous catalysis of the dehydrogenation of amine-boranes would represent a major step toward a global understanding of the reaction process. η ^2 interactions between Borates and organometallic compounds were identified as key intermediates in the reaction pathways. Herein are proposed tailored topological descriptors to measure the efficiency of several metallocenes to activate B–H bonds in prototypical Cp_2M··· η ^2–Borates complexes. The combined use of QTAIM and ELF partitions were used to ascertain the 3C/2 e interactions between Borates and metallocenes. The strength of the B–H bond is affected by two different parameters: the nature of the ligands bonded to the Borates and the effect of the interaction with the metallocene. The use of tailored descriptors allows to evaluate the activation of the B–H bond due to the sole effect of the interaction between the Borates and the metallocenes. Herein, we suggest the concomitant use of the electron density ratios $$\frac{{\rho \left( {{\text{BCP}}\;{\text{B}} - {\text{H}}_{\text{complex}} } \right)}}{{\rho \left( {{\text{BCP}}\;{\text{B}} - {\text{H}}_{{{\text{free}}\;{\text{Borate}}}} } \right)}}$$ ρ BCP B - H complex ρ BCP B - H free Borate and distance ratios $$\frac{{d\left( {{\text{B}} - {\text{H}}_{\text{complex}} } \right)}}{{d\left( {{\text{BCP}}\;{\text{B}} - {\text{H}}_{\text{free Borate}} } \right)}}$$ d B - H complex d BCP B - H free Borate of the B–H bonds to classify the {Borates + metallocenes} systems as a function of the strength of the B–H interaction with the metallocene. We further suggest to complement this evaluation based on the QTAIM analysis by a quantization of the contribution of the metallic center on the protonated basin defined within the ELF framework.
Jingwen Zhu - One of the best experts on this subject based on the ideXlab platform.
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Toward a quantitative evaluation of the strength of Cp2M···η2–Borate interactions
Theoretical Chemistry Accounts, 2017Co-Authors: Jingwen Zhu, Emilie-laure Zins, Mohammad Esmaïl AlikhaniAbstract:Amine-boranes might be a crucial material toward a successful energy transition. A precise description of metal–ligand interactions involved in the homogeneous catalysis of the dehydrogenation of amine-boranes would represent a major step toward a global understanding of the reaction process. η2 interactions between Borates and organometallic compounds were identified as key intermediates in the reaction pathways. Herein are proposed tailored topological descriptors to measure the efficiency of several metallocenes to activate B–H bonds in prototypical Cp2M···η2–Borates complexes. The combined use of QTAIM and ELF partitions were used to ascertain the 3C/2e interactions between Borates and metallocenes. The strength of the B–H bond is affected by two different parameters: the nature of the ligands bonded to the Borates and the effect of the interaction with the metallocene. The use of tailored descriptors allows to evaluate the activation of the B–H bond due to the sole effect of the interaction between the Borates and the metallocenes. Herein, we suggest the concomitant use of the electron density ratios $$\frac{{\rho \left( {{\text{BCP}}\;{\text{B}} - {\text{H}}_{\text{complex}} } \right)}}{{\rho \left( {{\text{BCP}}\;{\text{B}} - {\text{H}}_{{{\text{free}}\;{\text{Borate}}}} } \right)}}$$ρBCPB-HcomplexρBCPB-HfreeBorate and distance ratios $$\frac{{d\left( {{\text{B}} - {\text{H}}_{\text{complex}} } \right)}}{{d\left( {{\text{BCP}}\;{\text{B}} - {\text{H}}_{\text{free Borate}} } \right)}}$$dB-HcomplexdBCPB-Hfree Borate of the B–H bonds to classify the {Borates + metallocenes} systems as a function of the strength of the B–H interaction with the metallocene. We further suggest to complement this evaluation based on the QTAIM analysis by a quantization of the contribution of the metallic center on the protonated basin defined within the ELF framework.
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Toward a quantitative evaluation of the strength of Cp_2M···η ^2–Borate interactions
Theoretical Chemistry Accounts, 2017Co-Authors: Jingwen Zhu, Emilie-laure Zins, Mohammad Esmaïl AlikhaniAbstract:Amine-boranes might be a crucial material toward a successful energy transition. A precise description of metal–ligand interactions involved in the homogeneous catalysis of the dehydrogenation of amine-boranes would represent a major step toward a global understanding of the reaction process. η ^2 interactions between Borates and organometallic compounds were identified as key intermediates in the reaction pathways. Herein are proposed tailored topological descriptors to measure the efficiency of several metallocenes to activate B–H bonds in prototypical Cp_2M··· η ^2–Borates complexes. The combined use of QTAIM and ELF partitions were used to ascertain the 3C/2 e interactions between Borates and metallocenes. The strength of the B–H bond is affected by two different parameters: the nature of the ligands bonded to the Borates and the effect of the interaction with the metallocene. The use of tailored descriptors allows to evaluate the activation of the B–H bond due to the sole effect of the interaction between the Borates and the metallocenes. Herein, we suggest the concomitant use of the electron density ratios $$\frac{{\rho \left( {{\text{BCP}}\;{\text{B}} - {\text{H}}_{\text{complex}} } \right)}}{{\rho \left( {{\text{BCP}}\;{\text{B}} - {\text{H}}_{{{\text{free}}\;{\text{Borate}}}} } \right)}}$$ ρ BCP B - H complex ρ BCP B - H free Borate and distance ratios $$\frac{{d\left( {{\text{B}} - {\text{H}}_{\text{complex}} } \right)}}{{d\left( {{\text{BCP}}\;{\text{B}} - {\text{H}}_{\text{free Borate}} } \right)}}$$ d B - H complex d BCP B - H free Borate of the B–H bonds to classify the {Borates + metallocenes} systems as a function of the strength of the B–H interaction with the metallocene. We further suggest to complement this evaluation based on the QTAIM analysis by a quantization of the contribution of the metallic center on the protonated basin defined within the ELF framework.
David M Schubert - One of the best experts on this subject based on the ideXlab platform.
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Hydrated Zinc Borates and Their Industrial Use.
Molecules, 2019Co-Authors: David M SchubertAbstract:Zinc Borates are important chemical products having industrial applications as functional additives in polymers, bio-composites, paints and ceramics. Of the thirteen well documented hydrated binary zinc Borates, Zn[B3O4(OH)3] (2ZnO∙3B2O3∙3H2O) is manufactured in the largest quantity and is known as an article of commerce as 2ZnO∙3B2O3∙3.5H2O. Other hydrated zinc Borates in commercial use include 4ZnO∙B2O3∙H2O, 3ZnO∙3B2O3∙5H2O and 2ZnO∙3B2O3∙7H2O. The history, chemistry, and applications of these and other hydrated zinc Borate phases are briefly reviewed, and outstanding problems in the field are highlighted.
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boron oxides boric acid and Borates
Kirk-Othmer Encyclopedia of Chemical Technology, 2011Co-Authors: David M SchubertAbstract:Often referred to as Borates, boron oxide compounds find extensive industrial use. These compounds, in which boron is bonded exclusively to oxygen, are produced on a vastly larger scale than all other classes of boron compounds combined. Global consumption of Borates in 2014 was estimated at 2.0 × 106 t of B2O3 equivalent. Borates are used for the manufacture of many products, such as flat-screen displays, kitchenware, ceramic glazes and enamels, industrial fluids, high-strength alloys, personal care and cleaning products, fiberglass insulation, and building materials. Borates are also vital agricultural micronutrients. Important Borate mineral resources are the sodium Borates kernite and tincal (borax), the calcium Borate colemanite, and the sodium calcium Borate ulexite, which together account for ca. 90% of industrial Borate production. More than 70% of Borate production is based in Turkey and the USA, and the remainder primarily in South America and East Asia. Chemical and physical properties of the more important refined and mineral Borates are described. The more significant industrial applications of Borates are described, and toxicological aspects of Borates are reviewed. The article contains sections titled: 1. Introduction 2. Resources 3. Nomenclature 4. Boric Oxide 4.1. Physical Properties 4.2. Chemical Properties 4.3. Production 5. Boric Acid 5.1. Physical Properties 5.2. Chemical Properties 5.3. Production 6. Aqueous Borate Solutions 7. Sodium Borates 7.1. Sodium TetraBorates 7.2. Sodium MetaBorate Hydrates 7.3. Sodium PentaBorate 7.4. Disodium OctaBorate Tetrahydrate 7.5. Sodium PeroxoBorates 8. Calcium and Sodium Calcium Borates 9. Lithium Borates 10. Potassium Borates 11. Ammonium Borates 12. Zinc Borates 13. Borate Glasses 14. Quality Specifications 15. Analysis 16. Uses 16.1. Glasses and Ceramics 16.2. Industrial Fluids 16.3. Adhesives 16.4. Oil and Gas Recovery 16.5. Water Treatment 16.6. Agriculture 16.7. Biocides 16.8. Cleaning and Personal-Care Products. 16.9. Fire Retardants 16.10. Metallurgy 16.11. Gypsum Wallboard 16.12. Nuclear Technology 16.13. Pulp and Paper 17. Economic Aspects 18. Toxicology and Occupational Health
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recent advances in the use of zinc Borates in flame retardancy of eva
Polymer Degradation and Stability, 1999Co-Authors: Serge Bourbigot, Michel Le Bras, Robert Leeuwendal, Kelvin K Shen, David M SchubertAbstract:Abstract In this work, zinc Borates are used as synergistic agents in EVA–ATH and EVA–Mg(OH) 2 flame-retardant (FR) formulations and as smoke suppressants. Moreover, the study by solid state NMR of the residues sampled at different times during cone calorimeter experiments of the formulations EVA–ATH and EVA–ATH/Zinc Borate allows to propose a mechanism of action of the FR systems. It is demonstrated that the decomposition of Aluminium trihydroxide (ATH) to Al 2 O 3 during the heating of the polymer results in an increase of the ignition time. Moreover the formation of Al 2 O 3 in situ from ATH during the combustion of the polymer is the first event. Concurrently zinc Borate degrades and it is proposed that a vitreous protective coating is created, which yields a more efficient char.
Emilie-laure Zins - One of the best experts on this subject based on the ideXlab platform.
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Toward a quantitative evaluation of the strength of Cp2M···η2–Borate interactions
Theoretical Chemistry Accounts, 2017Co-Authors: Jingwen Zhu, Emilie-laure Zins, Mohammad Esmaïl AlikhaniAbstract:Amine-boranes might be a crucial material toward a successful energy transition. A precise description of metal–ligand interactions involved in the homogeneous catalysis of the dehydrogenation of amine-boranes would represent a major step toward a global understanding of the reaction process. η2 interactions between Borates and organometallic compounds were identified as key intermediates in the reaction pathways. Herein are proposed tailored topological descriptors to measure the efficiency of several metallocenes to activate B–H bonds in prototypical Cp2M···η2–Borates complexes. The combined use of QTAIM and ELF partitions were used to ascertain the 3C/2e interactions between Borates and metallocenes. The strength of the B–H bond is affected by two different parameters: the nature of the ligands bonded to the Borates and the effect of the interaction with the metallocene. The use of tailored descriptors allows to evaluate the activation of the B–H bond due to the sole effect of the interaction between the Borates and the metallocenes. Herein, we suggest the concomitant use of the electron density ratios $$\frac{{\rho \left( {{\text{BCP}}\;{\text{B}} - {\text{H}}_{\text{complex}} } \right)}}{{\rho \left( {{\text{BCP}}\;{\text{B}} - {\text{H}}_{{{\text{free}}\;{\text{Borate}}}} } \right)}}$$ρBCPB-HcomplexρBCPB-HfreeBorate and distance ratios $$\frac{{d\left( {{\text{B}} - {\text{H}}_{\text{complex}} } \right)}}{{d\left( {{\text{BCP}}\;{\text{B}} - {\text{H}}_{\text{free Borate}} } \right)}}$$dB-HcomplexdBCPB-Hfree Borate of the B–H bonds to classify the {Borates + metallocenes} systems as a function of the strength of the B–H interaction with the metallocene. We further suggest to complement this evaluation based on the QTAIM analysis by a quantization of the contribution of the metallic center on the protonated basin defined within the ELF framework.
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Toward a quantitative evaluation of the strength of Cp_2M···η ^2–Borate interactions
Theoretical Chemistry Accounts, 2017Co-Authors: Jingwen Zhu, Emilie-laure Zins, Mohammad Esmaïl AlikhaniAbstract:Amine-boranes might be a crucial material toward a successful energy transition. A precise description of metal–ligand interactions involved in the homogeneous catalysis of the dehydrogenation of amine-boranes would represent a major step toward a global understanding of the reaction process. η ^2 interactions between Borates and organometallic compounds were identified as key intermediates in the reaction pathways. Herein are proposed tailored topological descriptors to measure the efficiency of several metallocenes to activate B–H bonds in prototypical Cp_2M··· η ^2–Borates complexes. The combined use of QTAIM and ELF partitions were used to ascertain the 3C/2 e interactions between Borates and metallocenes. The strength of the B–H bond is affected by two different parameters: the nature of the ligands bonded to the Borates and the effect of the interaction with the metallocene. The use of tailored descriptors allows to evaluate the activation of the B–H bond due to the sole effect of the interaction between the Borates and the metallocenes. Herein, we suggest the concomitant use of the electron density ratios $$\frac{{\rho \left( {{\text{BCP}}\;{\text{B}} - {\text{H}}_{\text{complex}} } \right)}}{{\rho \left( {{\text{BCP}}\;{\text{B}} - {\text{H}}_{{{\text{free}}\;{\text{Borate}}}} } \right)}}$$ ρ BCP B - H complex ρ BCP B - H free Borate and distance ratios $$\frac{{d\left( {{\text{B}} - {\text{H}}_{\text{complex}} } \right)}}{{d\left( {{\text{BCP}}\;{\text{B}} - {\text{H}}_{\text{free Borate}} } \right)}}$$ d B - H complex d BCP B - H free Borate of the B–H bonds to classify the {Borates + metallocenes} systems as a function of the strength of the B–H interaction with the metallocene. We further suggest to complement this evaluation based on the QTAIM analysis by a quantization of the contribution of the metallic center on the protonated basin defined within the ELF framework.
Pravin D Gagare - One of the best experts on this subject based on the ideXlab platform.
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one pot synthesis of ammonia borane and trialkylamine boranes from trimethyl Borate
Organic Letters, 2012Co-Authors: Veeraraghavan P Ramachandran, Bhimapaka China Raju, Pravin D GagareAbstract:A one-pot procedure for the preparation of ammonia borane from trimethyl Borate in 90% yield and >99% purity has been reported. This methodology has been modified to prepare a series of trialkylamine–boranes in 70–82% yields from trimethyl Borate and lithium hydride/aluminum chloride in the presence of the corresponding trialkylamine.
