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16
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0342557317
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Crystalline samples of 4 and 5 remained unchanged after exposure to the atmosphere for several weeks, but decompose slowly in solutions in organic solvents
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W.-W. du Mont A. Martens-von Salzen F. Ruthe E. Seppälä G. Mugesh F. A. Devillanova V. Lippolis N. Kuhn J. Organomet. Chem. 2001 623 14
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Du Mont, W.-W.1
Martens-Von Salzen, A.2
Ruthe, F.3
Seppälä, E.4
Mugesh, G.5
Devillanova, F.A.6
Lippolis, V.7
Kuhn, N.8
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21
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0003438540
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Cornell University Press, Ithaca, 3rd edn, For a review, see:
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L. Pauling, The Nature of the Chemical Bond, Cornell University Press, Ithaca, 3rd edn, 1960
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Pauling, L.1
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24
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0035801523
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Mulliken population analysis shows that a significant portion of the positive charge is localized on the phosphorus atoms: P 0.23, N -0.22, Se 0.01 in 3b and P 0.30, N -0.29, Te 0.02 in 3c. Computational details: the structures of 3, 4, and 5 were optimized by using DFT and the hybrid PBE0 exchange-correlation functional. 23 For 4 and 5, the chalcogen-iodine distance was set to a constant value based on the observed parameters. The calculations utilized Ahlrichs' triple-zeta valence basis set augmented by one set of polarization functions (TZVP); for tellurium, the corresponding ECP basis set was used. 24 All calculations were done with the Gaussian 03 program package 25
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S. Herler P. Mayer H. Nöth A. Schulz M. Suter M. Vogt Angew. Chem., Int. Ed. 2001 40 3173
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Herler, S.1
Mayer, P.2
Nöth, H.3
Schulz, A.4
Suter, M.5
Vogt, M.6
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28
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33645470698
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The basis sets were taken from Turbomole basis set library in Sept. 2005: ftp://ftp.chemie.uni-karlsruhe.de/pub/basen/
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29
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15744375697
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Gaussian, Inc., Wallingford, CT, The sum of the covalent radii is 2.34 Å for Se-Se and 2.74 Å for Te-Te 18
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, C. Gonzalez and J. A. Pople, GAUSSIAN 03 (Revision C.02), Gaussian, Inc., Wallingford, CT, 2004
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GAUSSIAN 03 (Revision C.02)
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Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery Jr., J.A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Bakken, V.36
Adamo, C.37
Jaramillo, J.38
Gomperts, R.39
Stratmann, R.E.40
Yazyev, O.41
Austin, A.J.42
Cammi, R.43
Pomelli, C.44
Ochterski, J.45
Ayala, P.Y.46
Morokuma, K.47
Voth, G.A.48
Salvador, P.49
Dannenberg, J.J.50
Zakrzewski, V.G.51
Dapprich, S.52
Daniels, A.D.53
Strain, M.C.54
Farkas, O.55
Malick, D.K.56
Rabuck, A.D.57
Raghavachari, K.58
Foresman, J.B.59
Ortiz, J.V.60
Cui, Q.61
Baboul, A.G.62
Clifford, S.63
Cioslowski, J.64
Stefanov, B.B.65
Liu, G.66
Liashenko, A.67
Piskorz, P.68
Komaromi, I.69
Martin, R.L.70
Fox, D.J.71
Keith, T.72
Al-Laham, M.A.73
Peng, C.Y.74
Nanayakkara, A.75
Challacombe, M.76
Gill, P.M.W.77
Johnson, B.G.78
Chen, W.79
Wong, M.W.80
Gonzalez, C.81
Pople, J.A.82
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34
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The Se⋯I contact of 3.150(1) Å exceeds the upper limit of ca. 3.00 Å proposed by du Mont et al. 17 to distinguish between 'three center-four electron bonds' and 'secondary bonds'
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J. Jeske W. du Mont P. G. Jones Angew. Chem., Int. Ed. Engl. 1997 36 2219
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Angew. Chem., Int. Ed. Engl.
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Jeske, J.1
Du Mont, W.2
Jones, P.G.3
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