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, A series of novel bisphosphinoamine ligands: Synthesis, characterization and application in ethylene tetramerization, Chinese Science Bulletin, vol.259, issue.33, pp.3750-53, 2005.
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, Synthesis and characterizations of N,N,N???,N???-tetrakis (diphenylphosphino)ethylendiamine derivatives: Use of palladium(II) complex as pre-catalyst in Suzuki coupling and Heck reactions, Journal of Organometallic Chemistry, vol.694, issue.5, pp.731-51, 2006.
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, To a solution of bis(diphenylphosphino)(N-(methylthio)propyl)amine (1, 0.377 g, 0.83 mmol) in CH 2 Cl 2 (20 mL) was added elemental sulfur (0.039 g, 1.24 mmol) The solution was stirred at RT for 30 min and then added to a suspension of mmol) in CH 2 Cl 2 (20 mL). The mixture quickly turned orange and was stirred at RT for 4 h. After filtration, the solvent was removed under reduced pressure and the orange solid was washed with toluene, Synthesis of the Complex, pp.0-226
, 1 Hz; C ortho of PhP III, pp.132-53
, 2 Hz, ) = 11.3 Hz; C meta of PhP III ), pp.130-533409
, 08 Hz; FTIR (solid): n ? max = 3058 (vw, MS (ESI): m/z 534.09 [M-2BF 4 ] 2+ ; elemental analysis calcd, pp.2938-2161
, 134 g, 0.61 mmol) was added to a solution of DPPA·S (0.306 g, 0.73 mmol) in CH 2 Cl 2 (20 mL) The mixture quickly turned brown and was stirred at RT for 4 h. After filtration, the addition of pentane led the formation compound 5 as a red solid. Red crystals suitable for single-crystal X-ray diffraction were grown from a mixture of CH 2 Cl 2 /pentane. Yield: 0.521 g (81 %); 1 H NMR (CD 2 Cl 2 , 300 MHz): d = 7 H; aromatic), C{ 1 H} NMR (CD 2 Cl 2, pp.75-82
, 84 (s; aromatic), 13321 (s; aromatic)38 (s; aromatic ), pp.25-26
, 50 Hz MS (ESI): m/z 891.10 [MÀClÀHCl] + ; elemental analysis calcd (%) for: C1] For selected reviews, see: a) 121 and references therein; b) P. Bhattacharyya , J. D. Woollins, Polyhedron 1995, 14, 3367 and references therein . For structurally characterized examples of neutral and anionic P(E)NP ligands and their complexes with Group 10 metals, see: c) N. Levesanos, I, b) F. Schweyer-Tihay, P. Braunstein, C. Estourn›s, J. L. Guille, B. Lebeau, J.-L. Paillaud, M. Richard-Plouet, J. RosØ, pp.2961-2688, 1039.
, Synthesis and characterizations of N,N,N???,N???-tetrakis (diphenylphosphino)ethylendiamine derivatives: Use of palladium(II) complex as pre-catalyst in Suzuki coupling and Heck reactions, Journal of Organometallic Chemistry, vol.694, issue.5, p.731, 2009.
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, For Cr-based catalysts see e.g.: h) D. S. McGuinness and references therein; i) T. Agapie and references therein, Chem. Rev. Coord. Chem. Rev, vol.111, issue.255, pp.897-2321, 1990.
, and references therein; b), Cr and Ni complexes Dagorne, C. Fliedel, Top. Organomet. Chem. Angew. Chem. Angew. Chem. Int. Ed. Chem. Commun, vol.39, issue.49, pp.7911-125, 2006.
, Nickel Complexes with Phosphinito-Oxazoline Ligands: Temperature-Controlled Formation of Mono- or Dinuclear Complexes and Catalytic Oligomerization of Ethylene and Propylene, Organometallics, vol.28, issue.6, p.1776, 2009.
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, Allosteric Supramolecular Triple-Layer Catalysts, Science, vol.389, issue.1, p.66, 2010.
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, 39, 8820; b) C. Fliedel, P. Braunstein, Organometallics, 83; b) A. P. B. Lever in Inorganic Electronic Spectroscopy; e) J. G. H. Du Preez, B. J. A. M. Van Brecht, I. Warden, pp.112-5241, 1964.
, Advanced Practical Inorganic and Metalorganic Chemistry, p.246, 1997.
, Useful Reagents and Ligands, Inorganic Syntheses, p.78, 2002.
DOI : 10.1002/0471224502.ch2
, 56 (BB? part of a AA?BB? spin system d, 2H35 (s, 3H, SCH 3 ) ppm. 13 C{ 1 H} NMR (CD 2 Cl 2 , 75.5 MHz): ? 145, 8.6 Hz, N(C 6 H 4 ) 13.6 Hz, Ar, C ipso ).9 Hz, N(C 6 H 4 )S, C ipso/S ), p.5065
, 34 (s, SCH 3 ) ppm. 31 P{ 1 H} NMR (CDCl 3 , 121.5 MHz): ? 69.36 (s) ppm. Ligand 4·S 2 . To a solution of 4 (0.300 g, 0.59 mmol) in 15 mL of toluene was added elemental sulfur (0.038 g, 1.18 mmol) The solution was heated to 115 °C for 3 h. After the mixture was cooled to room temperature, pentane was added to the solution and a microcrystalline white powder of 4·S 2 precipitated. Colorless crystals suitable for single-crystal X-ray diffraction were grown from a toluene/ pentane mixture FTIR: ? max (solid)/cm ?1 3053 w, MHz): ? 8.07? 8.03 (m, 8H, Ar), pp.94-129, 1018.
, 71 (BB? part of a AA?BB? spin system, 2H23 (s, 3H, SCH 3 ) ppm. 13 C{ 1 H} NMR (CDCl 3 , 75.5 MHz): ? 137 (five-line multiplet of a simulated AXX? spin system, 8.4 Hz, N(C 6 H 4 ) 135.83 (s, N(C 6 H 4 ) Ar, C ortho ) 4+6 J C,P = 1.2 Hz, pp.7-20
, 5 Hz, P III ) ppm. Synthesis of the Ni(II) Complexes. Complex 5. To a suspension of130 g, 0.59 mmol) in CH 2 Cl 2 (10 mL) was added a solution of 4 (0.300 g, 0.59 mmol) in CH 2 Cl 2 (20 mL) The solution quickly turned orange-red and was stirred at room temperature for 4 h. The solvent was removed under reduced pressure, and the red solid obtained was washed with pentane. Red crystals suitable for single-crystal X-ray diffraction were grown from a CH 2 Cl 2 /pentane mixture. Yield: 0.312 g, 83%. Anal. Calcd for C 31 H 27 Cl 2 NNiP 2 S (637.16): C, 58.44; H, 4.27; N, 2.20. Found: C, 58.48; H, 4.19; N, 2.31. FTIR: ? max (solid)/cm m, 749 w, 736 s, 720 w, 694 vw, 686 vs, 562 w, 548 s, 508 m, 495 m, 483 vs, 448 vw, 439 vw, 415 w, 343 w, 326 vs, CH 3 ) ppm. 31 P{ 1 H} NMR (CDCl 3 , 121.5 MHz): ? 72.38 (d Hz, H para of Ar), 7.57 (t, 8H, 3 J H,H = 7.0 Hz, H ortho of Ar), 6.84 (AA? part of a AA?BB? spin system, 2H, 3 J H,H = 8.4 HzBB? part of a AA?BB? spin system, 2H, 3 J H,H = 8.4 Hz, pp.27-55, 1007.
, 40 mmol) in CH 2 Cl 2 (20 mL) was added elemental sulfur (0.019 g, 0.60 mmol) The solution was stirred at room temperature for 30 min and then added to a suspension of [Ni(NCMe) 6 ](BF 4 ) 2 (0.039 g, 0.10 mmol) in CH 2 Cl 2 (20 mL) The mixture quickly turned yellow-orange, and stirring at room temperature was maintained for 4 h. After filtration, the solvent was removed under reduced pressure and the orange solid was washed with toluene. Red crystals suitable for single-crystal X-ray diffraction were grown from a CH 2 Cl 2 /pentane mixture. Yield (based on 4·S formed in situ and estimated by 31 P NMR): 0.105 g, 85%, MHz): ? 7.72?7.56 (m, 40H, Ar), pp.99-106, 1024.
, 26 (s, 6H, SCH 3 ) ppm. 13 C{ 1 H} NMR (CDCl 3 , 75.5 MHz): ? 142, p.64
, MHz): ? two triplets of a AA?BB? spin system, Hz, C ortho , Ar?P V ), 131.53 (s, N(C 6 H 4 ), pp.290003-124
, General Procedure for the Catalytic Ethylene Oligomerization Reaction All catalytic reactions were carried out in a ? ACKNOWLEDGMENTS We are grateful to the CNRS, the Ministe? re de la Recherche (Paris), the DFH/UFA (International Research Training Group 532-GRK532, Ph.D. grants to C.F. and A.G.), and the Fundac? a? o para a Cie? ncia e Tecnologia (FCT) (fellowships SFRH, R.) for funding. We thank Drs. Roberto Pattacini and Pierre de Fre?montFre?mont and the Service de Radiocrystallographie, Institut de Chimie (UMR 7177 CNRS-UdS), for performing the X-ray diffraction studies, the UdS High-Performance Computing Center and the Laboratoire de Chimie Quantique (UdS) for the provision of computational facilities, and Marc Mermillon-Fournier and Meíanie Boucher for providing technical assistance, p.7, 2008.
, 121 and references therein and references therein. Other specific examples are cited in the manuscript, Coord. Chem. Rev, vol.235, issue.142, p.3367, 1995.
, For recent examples see e.g, Chem. Eur. J. Chem. Eur. J. Inorg. Chim. Acta, vol.2014, issue.378, pp.1263-1273, 2000.
, More examples are available in refs 21a?d and 23b?e. (6) See e.g.: (a), and references therein. (b) Agapie, and references therein. (c) Reddy Aluri, B.; Peulecke, p.861, 2003.
, 3641 and references therein. (7) See e.g, J. Organomet. Chem. J, vol.689, 0207.
, 784 and references therein, Acc. Chem. Res J. Organomet. Chem. Angew. Chem., Int. Ed. Prog. Inorg. Chem, vol.38, issue.48, pp.3953-680, 1999.
, Advances in Organometallic Chemistry and Catalyis: The Silver/Gold Jubilee International Conference on Organometallic Chemistry Celebratory Book, Chem Asian J. P, vol.8, issue.16, pp.1795-2014, 2013.
, Gu? mgu? m, B. Heteroat. Chem, Inorg. Chim. Acta Helv. Chim. Acta Gaw, K. G.; Smith, M. B.; Slawin, A. M. Z. New J. Chem. Inorg. Chem. Z. Anorg. Allg. Chem. J. Organomet. Chem. Raghuraman, K.; Krishnamurthy, S. S.; Nethaji, M. J. Organomet. Chem. J. New J. Chem. E, vol.363, issue.26, pp.2313-613, 1039.
, (27) For a discussion about the effective Tolman-based N-substituent steric parameter (? N?sub ) for the PNP ligands, see: Cloete, Inorg. Chim. Acta Acta Crystallogr. N, vol.32, issue.407, pp.877-901, 2003.
, (28) See e.g, Inorg. Chim. Acta Inorg. Chem, vol.52, issue.4829, pp.2268-4337, 2009.
, Late Transition Metal Polymerization Catalysis Advanced Practical Inorganic and Metalorganic Chemistry (34) Coucouvanis, D. Useful Reagents and Ligands, Inorganic Syntheses, pp.78-125, 1972.
, An external multipoint calibration was carried out before each measurement. Scan accumulation and data processing were performed with FlexAnalysis 3.0 software Matrix solutions were freshly prepared: ?-cyano-4- hydroxycinnamic acid (CHCA) was dissolved to saturation in a H 2 O/ CH 3 CN/HCOOH (50/50, 1%) solution, and Dithranol was dissolved in tetrahydrofuran (THF) to obtain a 20 mg/mL solution. Typically, 0.5 ?L of a mixture containing the sample solution and the matrix (1/ 1) was deposited on the stainless steel plate. The UV?vis spectra were recorded on an Analytic Jena Specord 205 spectrophotometer, using optically transparent glass cells, The complex [Pd(?-Cl)(dmba)] 2 was synthesized according to the literature. 28 Other chemicals were commercially available and were used as received. Synthesis of Zwitterion 2, p.40
, 12 (s, C 1 Py)94 (s, C 5 Py), 137.15 (s, C 3 Py29 (s, HNCH 2 CH 2 Py) ppm. Synthesis of Complex 3. To a solution of 2 (0.098 g, 0.28 mmol) in 10 mL of CH 2 Cl 2 was added [Pd(?-Cl)(dmba)] 2 (0.155 g, 0.28 mmol) The reaction mixture was stirred for 4 h Addition of npentane to this solution led to the precipitation of a red solid of 3 that was filtered and washed with THF. Red crystals suitable for X-ray diffraction were grown by slow diffusion of n-pentane into a solution of 3 in CH 2 Cl 2Pd?Cl)), 226vs, 151vw, 126s, 108vw. An equilibrium is present in solution between two conformers 3a and 3b in ca ratio (see text), which can be discriminated by low temperature combined 1 H, 13 C, 1 H COSY, and HSQC NMR analysis, 123.88 (s, C 2 Py), 122.41 (s, C 4 Py), 98.01 (s. C), 42.79 (s, HNCH 2 CH 2 Py) 3a+3b), 7.56?7.52 (m, 4H, H 2 Py, 3a+3b), 7.33?7.30 (m, 2H, H 4 Py, 3b), 7.27?7.25 (m, 2H, H 4 Py, 3a), pp.7-34, 1018.
, 51 (s, C 1 Py, 3a), 158.49 (s, C 1 Py, 3b) C, 3a)29 (s, C 5 Py, 3a), 153.25 (s, C 5 Py, 3b), 147.63 (s, C 6 Ph, 3a)61 (s, C 6 Ph, 3b), 146.64 (s, C 11 Ph, 3a+3b), 99?6.95 (m, 8H, H 8,10 Ph, 3a+3b), 6.70?6.67 (m, 4H, H 9 Ph60?3.52 (m, 12H + 4H, NCH 2 CH 2 Py, 3a+3b), 4.08?3.96 (m, 8H, NCH 2 Ph, 3a+3b), 2.97, 2.95, and 2.93 (s, 12H, 6H, 6H, NCH 3 , 3a+3b) ppm. 13 C{ 1 H} NMR (CDCl 3 , 150.9 MHz, 263 K) ?: 172.79 (s, C ... O, 3a), 172.75 (s, C ... O, 3b) 125.63 (s, C 9 Ph, 3a+3b), 124.97 (s, C 8 Ph, 3a+3b), 123.75 (s, C 4 Py, 3a), 123.73 (s, C 4 Py, 3b), 122.07 (s, C 10 Ph, 3a+3b), 99.14 (s 73.93 (s, NCH 2 Ph, 3a), 73.92 (s, NCH 2 Ph, 3b), 52.93 and 52.79 (s, N(CH 3 ) 2 , 3a), 52.91 and 52.76 (s, N(CH 3 ) 2 , 3a), 42.20 (s, NCH 2 CH 2 Py, 3a), 42.10 (s, NCH 2 CH 2 Py, 3b), 40.75 (s, NCH 2 CH 2 Py, 3a), 40.69 (s, NCH 2 CH 2 Py, 3b) ppm. MS (ESI): m/z = 865.13 [M ? Cl] + . Synthesis of Complex 4. Solid NaH which was filtered and washed with npentane . Green crystals suitable for X-ray diffraction were grown by stratification of a solution of 4 in toluene with n-pentane. Yield: 0.151 g, 0.18 mmol (72%). Anal. Calcd for C 38 H 42 N 6 O 2 Pd 2 ·H 2 O, pp.61-66
, 78 (s, 12H, NCH 3 ) ppm88 (s, C 1 Py), 149.35 (s, C 5 Py), 148.06 (s, C 11 Ph (s, C 4 Py, CH), 3.90 (m, 6H, NCH 2 Ph + NCH 2 CH 2 Py), 3.14 (m, 4H, NCH 2 CH 2 Py) 147.37 (s, C 6 Ph), 135.92 (s, C 3 Py), 133.34 (s, C 8 Ph) 50.79 (s, NCH 2 CH 2 Py), pp.989550-989555, 2003.
, CH), 4.96 (dt, 1H, 14.2 3 J H,H = 4.5 Hz, NCH 2 CHHPy1), 4.47 (dt, 1H, pp.72-76
, CHHPy2), 3.95 (d, 1H, A part of an AB system
, 94 (s, (dmba)PdN, p.4
, 08 (s, C 3 Py2), 139.17 (s, C 3 Py1), 133.33 (s, C 8 Ph), 128.32 (s, C 2 Py1), 128.00 (s, C 2 Py2), 126.41 (s, C 4 Py266 (s, C 4 Py110 (s, C 7 Ph)66 (s, C 9 Ph)56 (s, C 10 Ph)79 (s, NCH 2 CH 2 Py1) ppm. MS (ESI): m/z = 693.53 [M] 2+ . Synthesis of Complex 6. To a solution of 4 (0.190 g, 0.21 mmol) in 10 mL of CH 2 Cl 2 was added [Pd(?-Cl)(dmba)] 2 (0.116 g, 0.21 mmol) The reaction mixture was stirred for 4 h. Addition of npentane to this solution led to the precipitation of a green solid of 6 that was filtered and washed with n-pentane FTIR: selected ? max (solid)/cm ?1 : 3044vw, 161.26 (s, C 1 Py2), 159.22 (s, C 1 Py1), 150.48 (s, C 5 Py2 + C 6 Ph), 150.23 (s, C 5 Py1), 147.91 (s, C 11 Ph). C), 72.81 (s, NCH 2 Ph), 52.00 and 50.52 (s, N(CH 3 ) 2 ), 48.42 (s, NCH 2 CH 2 Py2), 45.34 (s, NCH 2 CH 2 Py2), 41.85 (s, NCH 2 CH 2 Py1) 106s. 1 H NMR (CD 2 Cl 2 , 500 MHz) ?: 8.81 and 8.77 (br-d, 1H +1H, 3 J H,H = 5.4 Hz, H 5 Py) Hz, H 2 Py), 7.19?7.13 (overlapping multiplet, 4H, H 4 Py + H 7 PhPd(O,N)), 7.01?6.91 (m, 10H, H 8?10 PhPd(O,N) + H 9?10 PhPd(Cl)), 6.50 and 6.44 (t, 1H + 1H, 3 J H,H = 7.5 Hz, H 8 PhPd(Cl)), 5.73 (d, 2H, 3 J H,H = 7.5 Hz, H 7 PhPd(Cl)) CH) CH), p.8686621, 1022.
, 19 (s, C 1 Py), 152.19 (s, C 5 Py), 152.53 and 152.48 (s, C 5 Py, pp.148-63
, 80 (s, C 6 PhPd(Cl)), 137.31 and 137.20 (s, C 3 Py), 133.27 and 133, pp.132-133
, 10 (s, C 2 Py), 73.79 (s, NCH 2 Pd, pp.125-66
, Pd(?-Cl)Pd(dmba )] + . Synthesis of Complex 7 To a solution of 6 (0.290 g, 0.21 mmol) in 10 mL of CH 2 Cl 2 , was added TlPF 6 (0.073 g, 0.21 mmol) The reaction mixture was stirred for 4 h at room temperature After filtration, addition of n-pentane led to the precipitation of a green solid of 7, which was filtered and washed with n-pentane. Green crystals suitable for X-ray diffraction were grown by stratification of a solution of 7 in CH 2 Cl 2 with n-pentane. Yield: 0.259 g, 0.17 mmol (83%) Anal. Calcd for: C 56 H 66 ClN 8 O 2 Pd 4 F 6 P (1489.29): C, 45.16; H, 4.67; N, 7.52. Found: C, 45.32; H, 4.64; N, 7.59%. FTIR: selected ? max (solid)/ cm ?1 : 3049vwPd??-Cl)), 225vs, 48.01 and 47.89 (s, NCH 2 CH 2 Py), 42.21 and 42.14 (s, NCH 2 CH 2 Py) ppm. MS (ESI PhPd(O,N)), 6.58?6.54 (m, 2H, H 8 PhPd(?-Cl)), 5.35 (d, 2H, 3 J H,H = 7.8 Hz, H 7 PhPd(?-Cl)), 5.28 (s, CH) CH), 4.10 and 3.88 (4H, AB system the signals for the NCH 2 CH 2 Py protons overlap with the signals in the 4.12?3.81 rangeCl)), 2.75 (s, 12H, N(CH 3 ) 2 Pd(O,N)) ppm. 13 C{ 1 H} NMR (CD 2 Cl 2 , 125.7 MHz) ?: 187.92 (s 161.43 (s, C 1 Py), 152.19 (s, C 5 Py), 148.89 (s, C 11 PhPd)+C 9 (s, NCH 2 Pd(?-Cl)), 72.56 (s, NCH 2 Pd(O,N)), 52.86 and 52.57 (s, N(CH 3 ) 2 Pd(?-Cl)), 51.15 and 51.08 (s, N(CH 3 ) 2 Pd(O,N)), 49.38 (s, NCH 2 CH 2 Py), 42.40 (s, NCH 2 CH 2 Py) ppm. MS (ESI): m/z = 829, pp.11910-147, 1023.
, 90, 909 Inorganic Chemistry Article dx.doi.org/10 In the following NMR description, the atom numbering used is shown in Fig, 10. 1 H NMR (CDCl 3 , 300 MHz) ?: 8.61 (brd, 1H, 3 J H,H = 4.9 Hz, H 8 Py), pp.53132-53139, 1002.
, (m, 2H, CH of C 3 and C 3? ) ppm. 13 C{ 1 H} NMR (CDCl 3 , 75.5 MHz) ?: 158.98 (s, C ipso Py), 148.45 (s, C 8 Py), 137.18 (s, C 6 Py), 124.80 (s, C 5 , Py), 121.84 (s, C 7 , Py), 69.92 (s, C 2 )12 (s, C 1 ), 38.88 (s, C 447 (s, C 3 , C 3? ) ppm. Synthesis of [Co(µ 3 -Cl)Cl(HL·S)] 4 (1) A slurry of anhydrous CoCl 2 (0.252 g, 1.94 mmol) in 30 mL of THF was sonicated for 1 h until complete dissolution. A solution of HL·S (0.406 g, 1.94 mmol) in 15 mL of THF was then added and the reaction mixture was stirred for 2 h at room temperature. The volatiles were removed under reduced pressure and the blue powder obtained was dissolved in CH 2 Cl 2 and filtered. The filtrate was then layered with Et 2 O. Octahedral blue crystals of 1, suitable for X-ray diffraction analysis , were obtained at room temperature after 3 days. Yield: 0.414 g (63%). Anal, pp.724-727, 1020.
, the International Centre for Frontier Research in Chemistry, icfrc.fr), the DFG
, We also thank the Service de Radiocristallographie Institut de Chimie (UMR 7177 CNRS-UdS) for the Xray diffraction studies. Notes and references 1 (a) F. Speiser, L. Saussine and P. Braunstein, Wernsdorfer and P. Braunstein, pp.46-6461, 1564.
, 11 (a) L. Noodleman, Neese and references cited therein, pp.253-526, 1981.
, 13 Crystal data for 1: C 44 H 60 Cl 8 Co 4 N 4 O 4 S 4 , M = 1356.52, tetragonal , a = 192769(8) Å, b = 19.2769(8) Å, c = 18.5886(8) Å, ? = 90 reflections measured, 5026 independent reflections (R int = 0.0268) The final R 1 values were 0.0451 (I > 2?(I)). The final wR(F 2 ) values were 0.1184 (I > 2?(I)). The final R 1 values were 0, The goodness of fit on F 2 was 1.083. Crystal data Paper, p.44660613, 2003.
, The final wR 16 For Ni 4 cubane-type complexes, see: (a), The final R 1 values were 0.0546 (I > 2?(I)). The final wR(F 2 ) values were 0.1257 (I > 2?(I)). The final R 1 values were 0.0623 2832. 15 For Co 4 cubane-type complexes, pp.1314-751, 1134.
, The Theory of Transition-Metal Ions, Figgs and M. A. Hitchman, Ligand-Field Theory and its Applications, p.47, 1261.
, 17, 3005; (b) From the molecular to the nanoscale: Synthesis, structure, and properties See also special issues of and the ACS virtual issue on " Quantum Molecular Magnets, Magnetism Diagrams for Transition Metal Ions Stamatatos and G. Christou, pp.22-24, 1971.
, 28 For a review about high-spin molecules, see: H. Oshio and M. Nakano, Chem.?Eur. J. Chem.?Eur. J. Bo?a, Coord. Chem. Rev. J. Am. Chem. Soc, vol.18, issue.135, pp.9955-9997, 2004.
, 32 See, e.g, Inorg. Chem. J. Mater. Chem, vol.37, pp.16-2729, 1998.
, Advanced Practical Inorganic and Metalorganic Chemistry, p.246, 1997.
, The Netherlands, 1998.
, Fit- Functions in the HFS-Method Vrije Universiteit Quantum Theory of Molecules and Solids, ); (q) L. Fan and T. Ziegler, pp.99-58, 1142.
, 132, 154104; see also: (c) S. Grimme For the use of BP86-D3, see e.g.: (a), Chem. Acc. J. Comput. Chem. J. Chem. Phys. J. Comput. Chem. J. Comput. Chem. Org. Biomol. Chem. J. Chem. Phys. ChemPhysChem J. Phys. Chem. A Inorg. Chem. J. Am. Chem. Soc, vol.110, issue.115, pp.34-50, 1463.
, Density Functional and Semiempirical Program Package