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24
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Frenking, G.; Dapprich, S.; Kohler, K. F.; Koch, W.; Collins, J. R. Mol. Phys. 1996, 89, 1245-1263.
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Frenking, G.1
Dapprich, S.2
Kohler, K.F.3
Koch, W.4
Collins, J.R.5
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25
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61849160838
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Geometry optimization was undertaken using the B3LYP density functional and BS1: 6-311+G(2d, p) basis set and LANL2DZ ECP on iron, together with the 6-31G(d) basis set on all other atoms using Gaussian03. CD A was performed with the CDA2.1 program developed by S. Dapprich and G. Frenking (available from using the B3LYP/BS2 (6-31 lG(2d, p) basis set on iron, together with the 6-31G(d) basis set on all other atoms) or the B3LYP/ BS3 (6-311G(2d, p) basis set and LANL2DZ ECP on iron, together with the 6-31G(d) basis set on all other atoms, AIM calculations were performed with AIMAll (version 08.05.04, Todd A. Keith, 2008 available from aim.tkgristmill.com
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Geometry optimization was undertaken using the B3LYP density functional and BS1: 6-311+G(2d, p) basis set and LANL2DZ ECP on iron, together with the 6-31G(d) basis set on all other atoms using Gaussian03. CD A was performed with the CDA2.1 program developed by S. Dapprich and G. Frenking (available from ftp.chemie.uni-marburg.de) using the B3LYP/BS2 (6-31 lG(2d, p) basis set on iron, together with the 6-31G(d) basis set on all other atoms) or the B3LYP/ BS3 (6-311G(2d, p) basis set and LANL2DZ ECP on iron, together with the 6-31G(d) basis set on all other atoms). AIM calculations were performed with AIMAll (version 08.05.04), Todd A. Keith, 2008 (available from aim.tkgristmill.com).
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26
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61849112998
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The inclusion of an all-electron basis set did not have any deleterious effects on the CDA undertaken here, with the results being virtually identical regardless of the basis set used
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The inclusion of an all-electron basis set did not have any deleterious effects on the CDA undertaken here, with the results being virtually identical regardless of the basis set used.
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28
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27744474099
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Frenking, G.; Sola, M.; Vyboishchikov, S. F. J. Organomet. Chem. 2005, 690, 6178-6204.
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(2005)
Organomet. Chem
, vol.690
, pp. 6178-6204
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Frenking, G.1
Sola, M.2
Vyboishchikov, S.F.J.3
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61849166901
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11
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11
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61849127493
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15N NMR chemical shift for ammonium was verified by a comparison with an authentic sample of ammonium triflate prepared in situ in THF.
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15N NMR chemical shift for ammonium was verified by a comparison with an authentic sample of ammonium triflate prepared in situ in THF.
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31
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61849100701
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trans-[FeCl2(dmpe)2, 100 mg, 0.234 mmol) was dissolved in an ammonia-saturated solution of THF (3 mL) under nitrogen and the solution left to stand in a sealed flask for 9 days. The purple precipitate formed was collected by filtration, dissolved in methanol, and added to a solution of NaBPh4 (99 mg, 0.29 mmol) in methanol. The flaky dark-pink crystalline solid was collected by filtration, washed with methanol, and dried in vacuo (0.126 g, 71, Elem anal. Calcd for C36H 55BClFeNP4-CH40 (759.84, C, 58.5; H, 7.8; N, 1.8. Found: C, 58.5; H, 7.9; N, 1.9, 1H{31P} NMR (THF-d8, 400 MHz, δ 7.28 (m, 8H, o-Ph, 6.87 (m, 8H, m-Ph, 6.73 (m, 4H, p-Ph, 3.27 (s, 3H, CH3OH, 3.05 (br, 1H, CH3OH, 2.12-1.63 (m, 6H, CH2, overlap with THF-d8. residual, 1.55 (s, 3H, CH3, 1.52 s, 3H, CH
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-1.
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34
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61849185442
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3, 22'24 and it was not possible to determine an isolated yield.
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3, 22'24 and it was not possible to determine an isolated yield.
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35
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37049087710
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Hills, A.; Hughes, D. L.; Jimenez-Tenorio, M.; Leigh, G. J.; Rowley, A. T. J. Chem. Soc, Dalton Trans. 1993, 3041.
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(1993)
J. Chem. Soc, Dalton Trans
, pp. 3041
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Hills, A.1
Hughes, D.L.2
Jimenez-Tenorio, M.3
Leigh, G.J.4
Rowley, A.T.5
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36
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61849174980
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The possibility that the reaction proceeds by loss of diazene followed by disproportionation to yield hydrazine and free dinitrogen, which can be trapped by iron(0, can be discounted. The reaction is done using 15N- labeled [Fe(N2H4)(dmpe)2]2+ 1 under a 14N atmosphere, and there is little incorporation of 14N into the product Fe(N2)(dmpe)2 5 by IR spectroscopy
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2 5 by IR spectroscopy.
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