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CAS No. : | 3109-63-5 | MDL No. : | MFCD00011748 |
Formula : | C16H36F6NP | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BKBKEFQIOUYLBC-UHFFFAOYSA-N |
M.W : | 387.43 | Pubchem ID : | 165075 |
Synonyms : |
|
Num. heavy atoms : | 24 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 12 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 94.97 |
TPSA : | 13.59 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.92 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.87 |
Log Po/w (WLOGP) : | 10.91 |
Log Po/w (MLOGP) : | 1.48 |
Log Po/w (SILICOS-IT) : | 4.71 |
Consensus Log Po/w : | 4.19 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.89 |
Solubility : | 0.0501 mg/ml ; 0.000129 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.85 |
Solubility : | 0.0544 mg/ml ; 0.00014 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -6.35 |
Solubility : | 0.000174 mg/ml ; 0.000000449 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 2.49 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With potassium hexafluorophosphate In dichloromethane; water at 20℃; for 24 h; | K[PF6] (2.055 g, 11.2 mmol) was dissolved in 30 ml of H20. [(n-Bu4)N]Br (3.601 g, 11.2 mmol) was dissolved in 30 ml of CH2C12 and added to the aqueous solution of K[PF6]. After stirring for 24 hours at ambient temperature the phases were separated. The organic phase was washed three times with 10 ml of water dried over anhydrous Na2C03 and filtered. The filtrate was concentrated on a rotary evaporator to obtain a white solid. The obtained solid was dried at 80°C in vacuum for 18 hours. The yield of [(n-Bu4)N][PF6] was 3.822 g (88 percent, 9.87 mmol).DSC (10 K/min): m.p. = 250°C, Tdec = 388°C C/H/N Analysis calc. percent (found): C 49.60 (49.97), H 9.37 (9.00), N 3.61 (3.61) 1H NMR (25°C, CD3CN, 300.13 MHz, delta in ppm): 0.96 (t, 12H, CH3), 1.34 (m, 8H, CH3-CH2), 1.59 (m, 8H, CH2-CH2N), 3.06 (m, 8H, NCH2) 19F NMR (25°C, CD3CN, 300.13 MHz, delta in ppm): -73.0 (d, 6F, PF6, ^P-^F) = 706.7 Hz) 31P NMR (25°C, CD3CN, 300.13 MHz, delta in ppm): -144.6 (sept, IP, PF6, ^P-^F) = 706.7 Hz) IR (ATR, 32 scans, v in cm"1): 2966 (m), 2937 (w), 2879 (w), 1472 (m), 1404 (w), 1386 (w), 1360 (w), 1350 (w), 1319 (w), 1260 (w), 1242 (w), 1165 (w), 1109 (w), 1070 (w), 1035 (w), 931 (w), 880 (m), 829 (s), 738 (m), 555 (s) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With potassium hexafluorophosphate; In dichloromethane; water; at 20℃; for 24h; | K[PF6] (2.055 g, 11.2 mmol) was dissolved in 30 ml of H20. [(n-Bu4)N]Br (3.601 g, 11.2 mmol) was dissolved in 30 ml of CH2C12 and added to the aqueous solution of K[PF6]. After stirring for 24 hours at ambient temperature the phases were separated. The organic phase was washed three times with 10 ml of water dried over anhydrous Na2C03 and filtered. The filtrate was concentrated on a rotary evaporator to obtain a white solid. The obtained solid was dried at 80C in vacuum for 18 hours. The yield of [(n-Bu4)N][PF6] was 3.822 g (88 %, 9.87 mmol).DSC (10 K/min): m.p. = 250C, Tdec = 388C C/H/N Analysis calc. % (found): C 49.60 (49.97), H 9.37 (9.00), N 3.61 (3.61) 1H NMR (25C, CD3CN, 300.13 MHz, delta in ppm): 0.96 (t, 12H, CH3), 1.34 (m, 8H, CH3-CH2), 1.59 (m, 8H, CH2-CH2N), 3.06 (m, 8H, NCH2) 19F NMR (25C, CD3CN, 300.13 MHz, delta in ppm): -73.0 (d, 6F, PF6, ^P-^F) = 706.7 Hz) 31P NMR (25C, CD3CN, 300.13 MHz, delta in ppm): -144.6 (sept, IP, PF6, ^P-^F) = 706.7 Hz) IR (ATR, 32 scans, v in cm"1): 2966 (m), 2937 (w), 2879 (w), 1472 (m), 1404 (w), 1386 (w), 1360 (w), 1350 (w), 1319 (w), 1260 (w), 1242 (w), 1165 (w), 1109 (w), 1070 (w), 1035 (w), 931 (w), 880 (m), 829 (s), 738 (m), 555 (s) |
With potassium hexafluorophosphate; In water; | General procedure: A short column with 0.2 m length and 0.02 m diameter was loaded with 20 g of activated resin. This column was then washed with deionised distilled water. It was then treated with 100 ml of unimolar salt solution containing desired anion. The column was again washed 3-4 times with 100 ml portions of deionised distilled water. 100 ml of 0.1 M aqueous solution of tetrabutylammonium bromide was then introduced in the column. Few drops of eluent were tested with silver nitrate solution and the absence of bromide ions was confirmed by nonappearance of yellowish white precipitates. Water from the eluent was removed under vacuum (15 mm/Hg) at 60-70 C temperature. Finally compounds were dried in a vacuum desiccator for 72 h. The ion-exchange cycle for IL synthesis is shown in Fig. 1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In 1-Chloronaphthalene; at 120 - 140℃; for 168h; | The above-described cell 30 is filled with phthalocyanine of 120 mg and 1-chloronaphthalene of 50 ml, and phthalocyanine is heated and dissolved at 140 C. under an atmosphere of argon as much as possible. Then, after lowering temperature to 120 C., TBA (tetrabutyl ammonium).PF6 of 300 mg is added and dissolved. The temperature is maintained at constant 120 C., and the constant current of 0.5 to 8 muA is supplied between the first electrode 31 and the second electrode 32 for one week. Thus, a large quantity of H2PcTri precipitates in the anode side, that is, in the second electrode 32. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In water; for 24h; | Preparation Examples of Ionic Liquids; Preparation of Tetrabutylammonium Hexafluorophosphate:; Tetrabutylammonium chloride was added into an aqueous solution with excessive amount of potassium hexafluorophosphate (molar ratio: 1/1.1) and stirred for 24 hours. After settlement, a product was separated from the reactant solution. The separated product was washed with a small quantity of water for many times until no chlorine ion was detected by a silver nitrate solution (0.1 mol/L). A product of tetrabutylammonium hexafluorophosphate was obtained after drying. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | In ethanol; dichloromethane; at 20℃; for 1h; | A solution of tert-butylammonium tetrachloroaurate (100 mg, 0.172 mmol) and <strong>[3109-63-5]tert-butylammonium hexafluorophosphate(V)</strong> (400 mg, 0.103 mmol) in dichloromethane (20 ml) was added to N,N?-bis[(1E)-(5-methyl-1H-imidazol-4-yl)methylene]propane-1,3-diamine (246 mg. 0.860 mmol) in ethanol (10 mL). A yellow precipitate immediately formed. The solution was stirred at room temperature for 1 hour. The yellow precipitate of 4, 4?-{propane-1,3-diylbis[nitrilo(E)methylylidene]bis(5-methylimidazol-1-ide)gold(III) hexafluorophosphate(V) (complex 1.1f) was filtered and dried (81 mg, 79%). 1H NMR: (500 MHz, DMSO-d6) delta 2.22 (br, 2H, h), 2.52 (s, 6H, d), 3.74 (br, 4H, g), 8.41 (s, 2H, a), 8.83 (s, 2H, f). 13C NMR: (125 MHz, DMSO-d6) delta 14.5 (d), 30.5 (h), 51.9 (g) , 134.5 (c), 147.6 (a) , 152.7 (e), 162.0 (f). IR (cm-1): 1595(s), 1359(m), 1298(m), 1256(m), 1201(m), 1157(m), 971(w), 820(vs), 641 (m), 555(s), 482(m), 431 (m); MS: m/z 453.1099 (M+Na)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | In ethanol; dichloromethane; at 20℃; for 1h; | A solution of tert-butylammonium tetrachloroaurate (100 mg, 0.172 mmol) and tert-butylhexafluorophosphate(V) (400 mg, 0.103 mmol) in dichloromethane (20 mL) was added to a 2,2-dimethyl-N,N?-bis[(1E)-(5-methyl-1H-imidazol-4-yl)methylene]propane-1,3-diamine (178 mg, 0.688 mmol) in ethanol (5 mL). This resulted in the immediate formation of a yellow precipitate. The reaction mixture was stirred for one hour at room temperature. The yellow precipitate of 4,4?{(2,2-dimethylpropane-1,3-diyl)bis-[nitrilo(E)methylylidene]bis(5-methylimidazol-1-ide)gold(III) hexaflurophosphate(V) (complex 1.1 g) was filtered and dried (89 mg, 83%). 1H NMR: (500 MHz, DMSO-d6) delta 1.08 (s, 6H, i), 2.53 (s, 6H, d), 3.47 (s, 4H, g), 8.45 (s, 2H, a), 8.80 (s, 2H, f). 13C NMR: (125 MHz, DMSO-d6) delta 14.5 (d), 30.5 (h), 51.9 (g), 134.5 (c), 147.6 (a), 152.7 (e), 162.0 (f) IR (cm-1): 1593(s), 1381(m), 1359(m), 1277(m), 1206(m), 922(vs), 642(w), 557(vs), 438(s). MS: m/z 481.1420 (M+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
37% | In dichloromethane; for 16h;Reflux; | Procedure for Compound 1.1Y1a [0251] The free ligand was synthesized following the literature method.41 A solution of tert-butylammonium tetrachloroaurate(III) (80 mg, 0.138 mmols) and <strong>[3109-63-5]tert-butylammonium hexafluorophosphate(V)</strong> (160 mg, 0.414 mmols) in dichloromethane (15 mL) was added dropwise to the free ligand, 12,13-dihydro-14H-6,9:17,20-diepimino[1,6]diazacyclo-heptadecino [12,13-b]quinoxaline (99 mg, 0.275 mmols) in dichloromethane (20 mL). The solution was refluxed for 16 hours. Over this time a precipitate formed which was filtered, washed with dichloromethane and dried to afford a brick red powder of {12,13-dihydro-14H-6,9:17,20-diepimino[1,6]diazacyclo-heptadecino[12,13-beta]quinoxalinato}gold(III) hexafluorophosphate(V) (44 mg, 37%). Crystals suitable for single crystal X-ray diffraction were grown by vapor diffusion of diethylether into a benzonitrile solution of the product. 1H NMR (400 MHz, DMSO-d6): delta 2.42 (br, 2H, ?N-CH2-CH2), 3.94 (br, 4H, ?N-CH2-CH2), 7.25 (d, 3JHH=4.4 Hz, 2H, 3-pyrrole), 7.81 (d, 3JHH=4.4 Hz, 2H, 4-pyrrole), 7.94-7.96 (dd, 4JHH=3.3 Hz, 3JHH4.4 Hz, 3JHH=3.1 Hz, 2H, 6,7-quinoxaline), 8.05-8.07 (dd, 4JHH=3.3 Hz, 3JHH=3.1 Hz, 2H, 8,5-quinoxaline), 8.73 (s, 2H, -CH?N); 13C (100 MHz, DMSO-d6): delta 33.81, 51.27, 118.76, 122.46, 128.48, 131.69, 135.53, 138.99, 139.35, 147.54, 163.05; IR (cm-1): 2955 (br), 1649 (m), 1572 (w), 1472 (w), 1400 (m), 1294 (m),1115 (m), 1068 (w), 832 (s), 760 (s), 664 (w), 497 (s), 424 (m); UV-vis (CH3CN) lambdamax [nm] (epsilon/M-1 cm-1): 246 (23 346), 309 (30 077), 346 (18 001), 373 (15 237), 455 (12 041);); MS: m/z 549.1104 (M+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With air; In methanol; at 20℃; | L2 (0.0781 g, 0.2 mmol) in methanol (10 ml) was added dropwise to a solution of Pb(OAc)23H2O (0.0759 g, 0.2 mmol) dissolved in the same solvent (10 ml). To this resulting yellow solution, a methanolic solution of ptp (0.0336 g, 0.1 mmol) (5 ml) was added slowly followed by NaClO4 (0.0281 g, 0.2 mmol) in methanol (5 ml). The final light yellow solution was processed as in 1 to get light yellow rectangular single crystals of 2. Yield: 1.17 g (75%). Compound 3 was prepared similarly using the same stoichiometry and reaction condition except that NH4PF6 (0.0326 g, 0.2 mmol) instead of NaClO4 was used. Yield: 1.15 g (70%). 3 was also isolated by metathesis of 2 with NH4PF6 in a 1:2 molar ratio from a methanolic solution with constant stirring for 45 min at room temperature. The resulting yellow solution was processed as described above to get pure single crystals of 3. The microanalytical and spectroscopic results for 3 obtained from both methods are akin which are listed here. Anal. Calc. for C60H48N8O12Cl2Pb2 (2): C, 46.2; H, 3.1; N, 7.2. Found: C, 46.1; H, 3.1; N, 7.1%. IR (KBr, cm-1): nuas(COO-) 1555; nus(COO-) 1365; nu(C=N) + nu(C=C) 1624, 1586; nu(ClO-4)nu(ClO4-) 1083, 620. UV-Vis (lambda, nm): 272. Anal. Calc. for C60H48N8O4F12P2Pb2 (3): C, 43.7; H, 3.0; N, 6.8 Found: C, 43.5; H, 3.2; N, 6.7%. IR (KBr, cm-1): nuas(COO-) 1556; nus(COO-) 1369; nu(C=N) + nu(C=C) 1621, 1587; nu(PF-6)nu(PF6-) 844, 558. UV-Vis (lambda, nm): 274. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In methanol; at 20℃; for 0.75h; | L2 (0.0781 g, 0.2 mmol) in methanol (10 ml) was added dropwise to a solution of Pb(OAc)23H2O (0.0759 g, 0.2 mmol) dissolved in the same solvent (10 ml). To this resulting yellow solution, a methanolic solution of ptp (0.0336 g, 0.1 mmol) (5 ml) was added slowly followed by NaClO4 (0.0281 g, 0.2 mmol) in methanol (5 ml). The final light yellow solution was processed as in 1 to get light yellow rectangular single crystals of 2. Yield: 1.17 g (75%). Compound 3 was prepared similarly using the same stoichiometry and reaction condition except that NH4PF6 (0.0326 g, 0.2 mmol) instead of NaClO4 was used. Yield: 1.15 g (70%). 3 was also isolated by metathesis of 2 with NH4PF6 in a 1:2 molar ratio from a methanolic solution with constant stirring for 45 min at room temperature. The resulting yellow solution was processed as described above to get pure single crystals of 3. The microanalytical and spectroscopic results for 3 obtained from both methods are akin which are listed here. Anal. Calc. for C60H48N8O12Cl2Pb2 (2): C, 46.2; H, 3.1; N, 7.2. Found: C, 46.1; H, 3.1; N, 7.1%. IR (KBr, cm-1): nuas(COO-) 1555; nus(COO-) 1365; nu(C=N) + nu(C=C) 1624, 1586; nu(ClO-4)nu(ClO4-) 1083, 620. UV-Vis (lambda, nm): 272. Anal. Calc. for C60H48N8O4F12P2Pb2 (3): C, 43.7; H, 3.0; N, 6.8 Found: C, 43.5; H, 3.2; N, 6.7%. IR (KBr, cm-1): nuas(COO-) 1556; nus(COO-) 1369; nu(C=N) + nu(C=C) 1621, 1587; nu(PF-6)nu(PF6-) 844, 558. UV-Vis (lambda, nm): 274. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
General procedure: To a solution of the ligand LH2 (0.70 g, 2 mmol) and triethylamine (280 muL, 2 mmol) in MeOH (20 mL), and the mixture was refluxed for 60 min. Addition of excess tetrabutylammonium hexafluorophosphateto the solution precipitates the crystalline product immediately (0.648 g, 51%). Recrystallization from boiling methanol affords crystals suitable for X-ray structural studies. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
51% | To a solution of the ligand LH2 (0.70 g, 2 mmol) and triethylamine (280 muL, 2 mmol) in MeOH (20 mL), and the mixture was refluxed for 60 min. Addition of excess tetrabutylammonium hexafluorophosphateto the solution precipitates the crystalline product immediately (0.648 g, 51%). Recrystallization from boiling methanol affords crystals suitable for X-ray structural studies. Anal. Calc. for Cu4C88H92N8O8 Br (C4H9)4N 4(PF6): C, 49.04; H: 5.07; N: 4.95;Cu: 9.98. Found: C, 50.0; H, 5.1; N, 4.8; Cu, 9.8%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87%Chromat.; 13%Chromat. | at 20℃; for 3h;Inert atmosphere; | [(n-Bu)4N][PF6] (410 mg, 1.06 mmol), prepared according to Preparation Description (1), and (CH3)3SiCN (1.05 g, 10.6 mmol) were stirred under argon atmosphere at ambient temperatures for three hours.A sample of the obtained reaction mixture was analyzed by 19F NMR: the reaction mixture contained a mixture of about 87 % of compound of formula (13) and 13 % of compound of formula (14). 19F NMR (25C, CD3CN, 300.13 MHz, delta in ppm): -77.56 (dquin, IF, PF5(CN), ^P-^F) = 758 Hz, 2J(19F-19F) = 54 Hz), -54.31 (dt, 2F, cis-PF4(CN2), ^P-^F) = 765 Hz, 2J(19F- 19F) = 43 Hz), -48.85 (dd, 4F, PF5(CN), ^P-^F) = 739 Hz, 2J(19F-19F) = 54 Hz), -41.26 (dt, 2F, cis-PF4(CN2), ^P-^F) = 713 Hz, 2J(19F-19F) = 42 Hz) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93%Chromat.; 6%Chromat. | at 150℃; for 15.5h;Inert atmosphere; Autoclave; | [(n-Bu)4N][PF6] (320 mg, 0.84 mmol), prepared according to Preparation Description (1), and (CH3)3SiCN (819 mg, 8.36 mmol) were filled under argon atmosphere with a residual oxygen content of below 5 ppm and with a residual water content of below 1 ppm into a teflon tube of an autoclave. The autoclave was placed inside a muffle furnace and heated to 150C within 30 minutes. The temperature was held for 15 h. After cooling to ambient temperature a sample of the obtained reaction mixture was analyzed by 19F NMR: the reaction mixture contained a mixture of about less than 1 % of compound of formula (14b), 93 % of compound of formula (15a) and 6 % of compound of formula (la).Compound of formula 15a is a mixture of 60 % (15) and 40 % (15b). Compound of formula (la) is a mixture of 91 % (1) and 9 % (lb). 19F NMR (25C, CD3CN, 300.13 MHz, delta in ppm): -48.70 (d, 2F, trans-PF2(CN)4, J(31P- 19F) = 633 Hz), -41.58 (d, 3F, fac-PF3(CN3), ^P-^F) = 740 Hz), -40.02 (dd, IF, mer- PF3(CN)3, ^P-^F) = 687 Hz, 2J(19F-19F) = 33 Hz), -31.43 (d, 4F, trans-PF4(CN2), ^P-^F) = 740 Hz), -9.86 (dt, 2F, mer-PF3(CN)3, ^P-^F) = 777 Hz, 2J(19F-19F) = 35 Hz), -6.05 (d, 2F, cis-PF2(CN)4, ^P-^F) = 730 Hz) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
10%Chromat.; Ca. 90%Chromat. | at 200℃; for 13h;Inert atmosphere; Autoclave; | Example 16 was repeated with the differences: 1. [(n-Bu)4N][PF6] (447 mg, 1.15 mmol) and (CH3)3SiCN (2.29 g, 23.1 mmol) were used. 2. The temperature was 200C instead of 150C, which was held for 13 h instead of 15 h. After cooling to ambient temperature a sample of the obtained reaction mixture was analyzed by 19F and 31P NMR: the reaction mixture contained a mixture of about 90 % of compound of formula (1) and 10 % of compound of formula (21). 19F NMR (25C, CD3CN, 300.13 MHz, delta in ppm): -6.05 (d, 2F, cis-PF2(CN)4, ^P-^F) = 730 Hz), 20.1 (d, IF, PF(CN)5, ^P-^F) = 708 Hz) 31P NMR (25C, CD3CN, 300.13 MHz, delta in ppm): -268.6 (t, 2F, cis-PF2(CN)4, ^P-^F) = 730 Hz), -316.5 (d, IF, PF(CN)5, ^P-^F) = 708 Hz) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
40% | at 200℃; for 16.5h;Inert atmosphere; Autoclave; | Example 3: Synthesis of compound of formula (1) Example 2 was repeated with the difference that [(n-Bu)4N][PF6] (9.521 g, 24.57 mmol) and (CH3)3SiCN (22 g, 222 mmol) were used. After extracting the product with CH3CN and drying the product in vacuum the light brown solid substance was recrystallized from ethanol to give a white solid. After drying in vacuum at 50C 5.929 g (58%, 14.27 mmol) of compound of formula (1) were isolated. In accordance to 19F and 31P NMR the product contains around 1% impurities of [(n-Bu)4N][PF6_y(CN)y] with y = 2, 3 and 5. C/H/N Analysis calc.% (found): C 57.81 (58.13), H 8.73 (8.63), N 16.86 (16.74) The NMR and IR data are the identical with those in example 2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | Complex (1) was prepared by the reaction of tppz (0.388 g, 1 mmol), iron(II) chloride tetrahydrate (0.099 g, 0.5 mmol) and tetrabutylammonium hexafluorophosphate (0.386 g, 1 mmol). The tppz ligand and the iron(II) salt were allowed to react in 30 mL of water under refluxing condition until a deep blue solution resulted. Then, tetrabutylammonium hexafluorophosphate dissolved in 15 mL H2O was added and the color turned to dark purple. The resulting precipitate was filtered and washed with cold water. The precipitate was then dissolved in an acetonitrile/toluene mixture (4:1) and left at room temperature for one week. Dark purple crystals of (1) (Fig. 2) suitable for X-ray crystallography were formed. The crystals were washed with cold toluene and air-dried(Scheme 1) (yield 85 %; 0.485 g). Anal. Calc. for FeC48H34N12OP2F12 (MW = 1140.66 g/mol): C, 50.54; H, 3.00; N, 14.73 % Found: C,50.68; H, 2.96; N, 14.64 %. FT-IR (KBr pellet, cm-1): 3420 (H2O),3071, 1589, 1566, 756, (C=N) and (C=C), 841 (P-F), 670 (Fe-N). UV-Vis (acetonitrile, lambdamax/nm (epsilon/M-1 cm-1)): 575 (17778), 340 (55170), 295 (40778), 197 (98213). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
13% | at 20℃; for 600h;Inert atmosphere; Electrolysis; | Single crystals of [FeIII(PyNq)2](PF6)·1.5CH2Cl2 were obtained by the galvanostatic electrolysis of a mixture of FeII(PyNq)2 (40mg, 66mumol) and nBu4N·PF6 (80mg, 0.21mmol) in 65mL CH2Cl2 under nitrogen. An H-shaped cell and Pt electrodes (1mm diameter) were used. A constant current of 1.5muA was applied for 25days at 20C. 8mg (9mumol) [FeIII(PyNq)2](PF6)·1.5CH2Cl2 was obtained in 13% yield. Anal. Calc. for C33.5H23Cl3F6Fe1N6O4P1: C, 45.68; H, 2.63; N, 9.54. Found: C, 46.27; H, 3.04; N, 9.73%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
41% | In methanol; for 0.25h; | Solution of L(H,H) (0.040 mmol, 9.5 mg) in MeOH (0.5 ml) wasadded to the solution of FeCl24H2O (0.020 mmol, 4.0 mg) and(NBu4)PF6 (0.040 mmol, 15.5 mg) in MeOH (1 ml). The color ofthe resulting solution turned immediately to dark red-orange. Verydark red single crystals were observed in ca. 15 min. In a week theywere filtered off, washed with MeOH and dried in the ambient air.Yield: 6.8 mg (41%). Elemental analysis (%), calcd for C26H24N10P2-F12FeO ([FeL(H,H)2 ](PF6)2H2O, 838.32): C 37.3, H 2.9, N 16.7; found C36.9, H 2.8, N 16.5. The crystals were identified as [FeL(H,H)2 ](PF6)2-0.55H2O by X-ray single crystal analysis. X-ray powder diffractionpattern of the product is in excellent agreement with the simulatedfor [FeL(H,H)2 ](PF6)20.55H2O. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | In methanol; for 0.25h; | Solution of L(Me,Me) (0.040 mmol, 10.6 mg) in MeOH (0.3 ml)was added to the solution of FeCl24H2O (0.020 mmol, 4.0 mg)and (NBu4)PF6 (0.040 mmol, 15.5 mg) in MeOH (1 ml). The colorof the resulting solution turned immediately to dark red-orange.Very dark red single crystals were observed in ca. 15 min. In aday they were filtered off, washed with MeOH and dried in theambient air. Yield: 11.6 mg (63%). Elemental analysis (%), calcdfor C30H32N10P2F12FeO ([FeL2](PF6)2H2O, 894.43): C 40.3, H 3.6, N15.7; found C 40.6, H 3.5, N 15.2. The crystals were identified as[[FeL(Me,Me)2 ](PF6)2]20.19H2O by X-ray single crystal analysis. X-raypowder pattern of the product is in excellent agreement with thesimulated for [[FeL(Me,Me)2 ](PF6)2]20.19H2O. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
2.3 g | In water; acetone; at 20℃; | 3.87 g of tetrabutylammonium hexafluorophosphate was dissolved in 4 g of acetone to prepare an acetone solution. An aqueous solution prepared by dissolving 2.03 g of silver nitrate in 2 g of water was added thereto at room temperature to obtain a white precipitate. The precipitate was separated by filtration under reduced pressure and washed with pure water and diethyltether to obtain a white solid. The mixture was dried by heating on a rotary evaporator under reduced pressure at 50 C. for 2 hours to obtain 2.3 g of a white powder of silver hexafluorophosphate. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | In methanol; at 50 - 60℃; | 2,2?-Bipyridine (0.156 g, 0.5 mmol) solution in methanol(10 cm3) was slowly added with stirring to Cu(OAc)2.H2O (0.1 g,0.5 mmol) in methanol at temperature of 50-60 C. After about5 min, a deep blue homogeneous solution was obtained and to thiswas added methanolic solution (10 cm3) of Zn(OAc)2.(H2O)2 (0.11 g,0.5 mmol), followed by the addition of benzoic acid (0.5 g,4.10 mmol) and Bu4NPF6 (0.58 g, 1.5 mmol) solution in methanolwith continuous stirring. Yield: 0.31 g (65%). Colour: dark blue.Anal: Calcd(%) for C41H31N4O6PF6CuZn: Cu, 6.70; Zn, 6.89; C, 51. 85;H, 3.27; N, 5. 90, Found for [CuZn(bz)3(bpy)2]PF6: Cu, 6.60; Zn, 7.10;C, 52.12; H, 3.25; N, 5. 87. M, 135.7. U, 1.75 BM, IR (cm1): as 1629s,1565; 1445s, 1384; 727 (out-of-plane motion of the hydrogenatoms on 2,2?-bipyridine molecule); 679s (in-plane deformation mode of 2,2?-bipyridine); 1132sbr (PF6). Mass (m/z): exp. 804.92(theo.: 804. 65). Molar conductance (mol1 cm2): 135.7 (CH3CN).Magnetic moment 1.75 BM. Electronic spectrum, [lnm (epsilonmax, dm3mol1 cm1)]: in solid state; 650e950 (strong broad, centre at 830 nm, shoulder at 890 nm); in CH3CN, 710 (160). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
43% | 4,4?-Dimethoxy-2, 2?-bipyridine (235 mg, 1.09 mmol) and potassium bromide (258 mg, 2.17 mmol) was added to a suspension of 6 (250 mg, 0.217 mmol) in chloroform (40 mL). The mixture was refluxed at 60 °C for 48 h. After cooling, the solution was concentrated to approximately 2 mL under vacuum. Ether (20 mL) was added to the solution to give a yellow precipitate. The filtration was mixed with terabutylammonium hexafluorophosphate (84 mg, 2.17 mmol). Dichloromethane (20 mL) were added and then the mixture was stirred for 2 h. Then the solution was concentrated to approximately 2 mL under vacuum, and ether (20 mL) was added to the solution, yellow precipitate was collected by filtration and chromatographed using CH2Cl2/methanol (100:1 v/v) to afford a yellow solid 4 (119 mg, 43percent).1H NMR (400 MHz, CDCl3): delta=10.0 (d, 3JPH=13.6 Hz, 1 H, IrCH),7.7?8.6 (m, 6 H, bipyridyl), 6.8?7.7 (m, 30 H, PPh3), 5.2?6.5 (m, 4 H,phenyl), 4.1, 4.0 (s, 6 H, OCH3). 31P NMR (162 MHz, CD3CN): delta=11.5(d, J=8.4 Hz, CPPh3), - 9.5 (s, IrPPh3). 13C NMR (101 MHz, CD3CN):delta=193.8 (s, IrCH), 168.3 (d, 2JPC=24.1 Hz, COCH3), 158.1, 157.8,154.6, 151.8 (s, bipyridyl), 152.5 (d, 2JPC=22.4 Hz, IrCHC(PPh3)C),147.8 (dd, 2JPC=12.9 Hz, IrC), 112.6?135.6 (m, PPh3, phenyl, andbipyridyl), 120.3 (d, 1JPC=88.5 Hz, IrCHC(PPh3)), 57.24, 57.20 ppm(s, OCH3). HR-MS: m/z [M]+ calcd for C56H47BrIrN2O2P2+ 1113.1920,found 1113.1915. IR (KBr, cm?1): 835 (P?F). Anal. Calcd forC56H47BrF6IrN2O2P3: C 53.42, H 3.76, N 2.23. Found: C 53.03, H 3.89,N 2.50percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
26% | 4,4?-Dimethoxy-2,2?-bipyridine (188 mg, 0.87 mmol) and sodium iodide (260 mg, 1.74 mmol) was added to a suspension of 6 (200 mg, 0.17 mmol) in chloroform (40 mL). The mixture was refluxed at 60 °C for 48 h. After cooling, the solution was concentrated to approximately 2 mL under vacuum. Ether (20 mL) was added to the solution to give a yellow precipitate. The filtration was mixed with terabutylammonium hexafluorophosphate (673 mg, 1.74 mmol). Dichloromethane (20 mL) were added and then the mixture was stirred for 2 h. Then the solution was concentrated to approximately 2 mL under vacuum, and ether (20 mL) was added to the solution, yellow precipitate was collected by filtration and chromatographed using CH2Cl2/methanol (100:1 v/v) to afford a yellow solid 5 (60 mg, 26percent). 1H NMR (400 MHz, CD3CN): delta=10.0 (d, 3JPH=13.6 Hz, 1 H, IrCH), 7.7?8.8 (m, 6 H, bipyridyl), 6.9?7.7 (m, 30 H, PPh3), 5.0?6.4 (m, 4 H, phenyl), 4.05, 3.99 (s, 6 H,OCH3). 31P NMR (162 MHz, CD2Cl2): delta=11.7 (d, J=8.8 Hz, CPPh3), -8.61 (d, J=9.2 Hz, IrPPh3). 13C NMR (): delta=101 MHz, CD2Cl2194.0 (d, 2JPC=10.0 Hz, IrCH), 169.5 (d, 2JPC=34.8 Hz, COCH3), 159.7,159.2, 156.0, 153.3 (s, bipyridyl), 152.9 (d, 2JPC=20.2 Hz,IrCHC(PPh3)C), 152.1 (dd, 2JPC=63.9 Hz, IrC), 111.6?136.6 (m, PPh3, phenyl, and bipyridyl), 121.7 (d, 1JPC=88.3 Hz, IrCHC(PPh3)), 58.70 ppm (s, OCH3). HR-MS: m/z [M]+ calcd for C56H47IIrN2O2P2+1161.1781, found 1161.1775. IR (KBr, cm?1): 842 (P?F). Anal. Calcdfor C56H47F6IIrN2O2P3: C 51.50, H 3.63, N 2.14. Found: C 50.73, H3.95, N 2.44percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
44% | Ir3? (0.063g, 0.058mmol) was dissolved in mixture of H2O/MeOH (17ml, 8/1) and degassed with bubbling argon while sonicating (20min). Then LiOH (0.011g, 0.46mmol) was added. The resulting solution was stirred under argon and shielded from light during 32h. After cooling to room temperature, the MeOH was evaporated and the pH was adjusted to around 7 with NH4Cl (saturated aqueous solution). The precipitate was filtered, washed with H2O, Et2O. The residue was dissolved in a minimum amount of MeOH and precipitated with a Bu4NPF6 methanolic solution. Addition of an excess CH3CN entailed more precipitation. The solid was filtered, washed with CH3CN (5ml), dried and collected as a yellow powder of Ir3 (0.026g, 44%). 1HNMR (400MHz, CDCl3+epsilon MeOD-d4): deltaH 8.53 (dd, J=1.26, 8.26Hz, 2H), 8.48 (s, 2H), 8.34 (m, 2H), 8.10 (m, 2H), 8.07 (s, 2H), 7.72 (dd, J=5.25, 8.36Hz, 2H), 7.41 (m, 2H), 7.21 (m, 4H), 6.31 (d, J=7.97Hz, 2H). 13CNMR (100MHz, CDCl3+epsilon MeOD-d4): deltac 152.52, 149.86, 142.59, 140.51, 133.06, 130.08, 128.41, 127.68, 125.05, 121.69, 53.33. 31P NMR (162MHz, CDCl3+epsilon MeOD-d4): deltap not enough signal to measure. MALDI-TOF: m/z: Calculated for: 855.1195 [M]+, Found: 855.1163 [M]+, Delta=3.7ppm. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52% | All reagents were obtained from commercial suppliers and were used without further purification. (Bu4N)[(Tp)Fe(CN)3] (Tp = hydrotris(pyrazolyl)borate) was synthesized according to the literature methods.1 The ligand N,N?-bis(2-pyridylmethyl)1,2-ethanediamine (Py2N2) was prepared by a previously published procedure.2 Under an argon atmosphere, treatment of Py2N2 (42 mg, 0.1 mmol) with Fe(OTf)2·6H2O (36 mg, 0.10 mmol) in CH3CN (3 mL) afforded a yellow solution. After stirring for 5 min, (Bu4N)[(TpIII)Fe(CN)3] (60 mg, 0.1 mmol) was added. The solution turned dark red and was stirred for 10 min and (Bu4N)PF6 (52 mg, 0.20 mmol) was added. The solution stirred for another 2 h and then filtrated, layered with Et2O (20 ml), and allowed to stand without disturbance. Dark-red plate crystals were isolated via filtration after about 2 weeks, and dried in vacuum for 3 hours in 340 K. Yield: 0.39 g (52%). Elemental analysis for C80H80B2F12Fe4N26P2, calcd (%): C 49.51, H 4.15, N 18.77; found: C 49.48, H 4.17, N 18.75. ESI-MS: [M]2+ calcd. for [(Tp)FeIII(CN)3]2[FeII(Py2N2)]2}2+: 825.23. Found: 825.21. FT-IR (Nujol, cm-1): nuCN = 2530, 2146, 2121, 2118. |
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