TRIFLUOROBOROXINE: PREPARATION, INFRARED SPECTRUM AND STRUCTURE<sup>1</sup>

Fisher, Herbert D.; Lehmann, Walter; Shapiro, I.

doi:10.1021/j100825a016

Cited by 46 publications

(9 citation statements)

References 2 publications

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“…(63) determined distances, stronger electrostatic interactions ΔH f (298 K) for trifluoroboroxine to be −567.8 kcal/mol, in good agreement with an earlier transpiration study (64,65) of the reaction B 2 O 3 (gl) + BF 3 (g), which gave −567.8±0.5 kcal/mol; other estimates have been ca. −570 kcal/mol, (63) and mass spectroscopic measurements by Porter et al . (50) gave 569.8±0.7 kcal/mol.…”

Section: Resultssupporting

confidence: 88%

“…2 kcal/mol of the value recommended in the Fisher report. (63) In contrast, the heat of formation predicted at the G4 level is nearly 5 kcal/mol less negative than the Fisher et al . (63) value and 2–3 less negative than the JANAF (5) and ATcT (54–56) values.…”

Section: Resultsmentioning

confidence: 61%

“…(63) In contrast, the heat of formation predicted at the G4 level is nearly 5 kcal/mol less negative than the Fisher et al . (63) value and 2–3 less negative than the JANAF (5) and ATcT (54–56) values. The W1U calculation completed for trifluoroboroxine giving ΔH f (298 K) = −571.7 kcal/mol and, as would be expected, is the most negative value we found.…”

Section: Resultsmentioning

confidence: 65%

“…The need for thermochemical data on F-B-O systems by workers in the fields of solid and liquid propellants around 1960 led to numerous determinations of the heat of formation of F 3 B 3 O 3 , (63) see Table 1SB. From direct measurements of the equilibrium constant for the reaction…”

Section: Resultsmentioning

confidence: 99%

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Heats of formation for the boronic acids R–B(OH)2 and boroxines R3B3O3 (R=H, Li, HBe, H2B, H3C, H2N, HO, F, and Cl) calculated at the G2, G3, and G4 levels of theory

Bock

Larkin

2012

Computational and Theoretical Chemistry

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Boronic acids (R–B(OH)2) and their boroxine (R3B3O3) dehydration products have emerged as important classes of compounds with a multitude of diverse applications. However, the available heats of formation for these compounds are not always as accurate as would be required for further use. In this study the heats of formation at 298.15 K of R–B(OH)2 and R3B3O3 (R = H, Li, HBe, H2B, H3C, H2N, HO, F, and Cl) have been calculated at the G2, G3[G3B3], and G4 levels of theory and used to determine the enthalpy changes for the dehydration reactions: 3 R–B(OH)2 → R3B3O3 + 3 H2O; comparisons are made with other rigorous levels of theory, e.g. CBS-Q[CBS-QB3] and W1U, as well as with experimental values wherever possible. Enthalpy changes for the dehydration reactions have also been calculated using second-order Møller-Plesset perturbation theory (MP2) with the Dunning-Woon correlation-consistent aug-cc-pVDZ and aug-cc-pVTZ basis sets, and B3LYP density functional theory with the 6-311++G(2df,2pd) basis set. With the exception of H2N-B(OH)2, the dehydration reactions are consistently predicted to be exothermic. Our results provide a cautionary note for the use of the B3LYP functional in the calculation of structures and energies of boronic acids and boroxines. Where comparisons could be made, the G4 and W1U predictions for the heats of formation of these boron compounds differ significantly.

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Section: Resultssupporting

confidence: 88%

Section: Resultsmentioning

confidence: 61%

Section: Resultsmentioning

confidence: 65%

Section: Resultsmentioning

confidence: 99%

See 2 more Smart Citations

Heats of formation for the boronic acids R–B(OH)2 and boroxines R3B3O3 (R=H, Li, HBe, H2B, H3C, H2N, HO, F, and Cl) calculated at the G2, G3, and G4 levels of theory

Bock

Larkin

2012

Computational and Theoretical Chemistry

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“…In addition to the reactions listed in Table 3, boron trifluoride reacts with alkali or alkaline-earth metal oxides, as well as other inorganic alkaline materials, at 4508C to yield the trimer trifluoroboroxine [13703-95-2], (BOF) 3 , MBF 4 , and MF (64) where M is a univalent metal ion. The trimer is stable below À135 C but disproportionates to B 2 O 3 and BF 3 at higher temperatures (65).…”

Section: Vol 4 Boron Halidesmentioning

confidence: 99%

Boron Halides

Alam¹,

Evans²,

Mani³

et al. 2003

Kirk-Othmer Encyclopedia of Chemical Technology

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The boron trihalides boron trifluoride, BF 3 , boron trichloride, BCl 3 , and boron tribromide, BBr 3 , are important industrial chemicals having increased usage as Lewis acid catalysts and in chemical vapor deposition (CVD) processes. Boron halides are widely used in the laboratory as catalysts and reagents in numerous types of organic reactions and as starting material for many organoboron and inorganic boron compounds. Reactions of boron trihalides that are of commercial importance are those of BCl 3 and, to a lesser extent, BBr 3 , with gases in chemical vapor deposition (CVD). Boron trichloride is prepared on a large scale by the reaction of Cl 2 and a heated mixture of borax, , and crude oil residue in a rotary kiln heated to 1038°C. Boron trihalides, BX 3 , are trigonal planar molecules which are ( sp ) 2 hybridized. The X–B–X angles are 120°. The boron trihalides are strong Lewis acids; however, the order of relative acid strengths, , is contrary to that expected based on the electronegativities and atomic sizes of the halogen atoms. Boron tribromide is produced on a large scale by the reaction of Br 2 and granulated B 4 C at 850–1000°C or by the reaction of HBr with CaB 6 at high temperatures. Approximately 75–95% of the BCl 3 consumed in the United States is used to prepare boron filaments by CVD. Another important use of BCl 3 is as a Friedel‐Crafts catalyst in various polymerization, alkylation, and acylation reactions, and in other organic syntheses. BCl 3 is also used for the production of halosilanes, in the preparation of many boron compounds and in the production of optical wave guides. BBr 3 is used in the manufacture of isotopically enriched crystalline boron, as a Friedel‐Crafts catalyst in various polymerization, alkylation, and acylation reactions, and in semiconductor doping and etching. Boron subhalides are binary compounds of boron and the halogens, where the atomic ratio of halogen to boron is less than 3. The boron monohalides and boron dihalide radicals have been studied. Diboron tetraflouride, B 2 F 4 , diboron tetrachloride, B 2 Cl 4 , diboron tetrabromide, B 2 Br 4 , and diborontetraiodide, B 2 I 4 , are well‐known but thermally unstable compounds. Fluoroboric acid and the fluoroborates are commercially important to a variety of industries. The acid is used in plating circuits, in metal finishing, in the production of aluminum, and as an acid catalyst. Main group metal and ammonium fluoroborates find use as fluxes, as catalysts, and in flame‐retardant manufacture. Transition‐ and other heavy‐metal fluoroborate salts are used in the plating industry and as catalysts. Properties and manufacture are described.

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Fluorine Compounds, Inorganic, Boron Trifluoride

Evans¹,

Mani²

2000

Kirk-Othmer Encyclopedia of Chemical Technology

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Fluoroboric acid and the fluoroborates are commercially important to a variety of industries. The acid is used in plating circuits, in metal finishing, in the production of aluminum, and as an acid catalyst. Main group metal and ammonium fluoroborates find use as fluxes, as catalysts, and in flame‐retardant manufacture. Transition‐ and other heavy‐metal fluoroborate salts are used in the plating industry and as catalysts. Properties and manufacture are described.

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TRIFLUOROBOROXINE: PREPARATION, INFRARED SPECTRUM AND STRUCTURE¹

Cited by 46 publications

References 2 publications

Heats of formation for the boronic acids R–B(OH)2 and boroxines R3B3O3 (R=H, Li, HBe, H2B, H3C, H2N, HO, F, and Cl) calculated at the G2, G3, and G4 levels of theory

Heats of formation for the boronic acids R–B(OH)2 and boroxines R3B3O3 (R=H, Li, HBe, H2B, H3C, H2N, HO, F, and Cl) calculated at the G2, G3, and G4 levels of theory

Boron Halides

Fluorine Compounds, Inorganic, Boron Trifluoride

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TRIFLUOROBOROXINE: PREPARATION, INFRARED SPECTRUM AND STRUCTURE1

Cited by 46 publications

References 2 publications

Heats of formation for the boronic acids R–B(OH)2 and boroxines R3B3O3 (R=H, Li, HBe, H2B, H3C, H2N, HO, F, and Cl) calculated at the G2, G3, and G4 levels of theory

Heats of formation for the boronic acids R–B(OH)2 and boroxines R3B3O3 (R=H, Li, HBe, H2B, H3C, H2N, HO, F, and Cl) calculated at the G2, G3, and G4 levels of theory

Boron Halides

Fluorine Compounds, Inorganic, Boron Trifluoride

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TRIFLUOROBOROXINE: PREPARATION, INFRARED SPECTRUM AND STRUCTURE¹