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7
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0005974181
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0 complexes. In this case the local Lewis acidity at the metal centre controls these interactions (ref. 7). By contrast, in the case of late-transition complexes M←HC electron donation appears to play a significant role, and shows characteristic features, such as elongated C-H bonds
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M. Brookhart M. L. H. Green J. Organomet. Chem. 1983 250 395
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10 metal centres in M-HX systems (X = N, O, S). However, the bonding situation in the M-H-C has been a matter of debate. Some authors consider more appropriate the term "anagostic" to describe M-H-C interactions that do not involve 3c-2e interactions. See ref. 2, ref. 3, and:
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All the molecular systems were optimized from X-ray diffraction data. DFT-B3PW91 and two layer basis sets (Intern layer: All atoms 6-31g(d) and M LANL2DZ, Outer layer C, H 3-21g) approach methodology to model the complexes have been used. Stationary points were characterized by frequency analysis. All the calculations, including, GIAO and orbital analysis (NBO 3.0), have been carried out Gaussian 03 program package. A detailed description of the methods is provided in the ESI.
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Frisch, M.J.1
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Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
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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
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more..
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26
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77956718184
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Additionally, natural population analysis points in the same direction than NBO analysis (Ag: 0.205 e, Mo: 0.039 e), and bond order calculations agrees with a CH-M interaction (Wiber bond index matrix in the natural atomic orbitals (NAO), atom-atom overlap-weighted NAO bond order, and MO bond order are 0.06, 0.09 and 0.19 (Ag-HC), and 0.04, 0.08, and 0.16 (Mo-HC). See ref. 22
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Hamilton, D.G.2
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27
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0011083499
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C-H to metal delocalization energies goes up to as much as 57 kcal/mol for strongly agostic interactions, see ref. 8 and
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A. E. Reed L. A. Curtiss F. Weinhold Chem. Rev. 1988 88 899
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34
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84985611078
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Abramov has proposed an approximation to compute G(r) from the experimental electron density ρ(r). This approach allows a quantitative and semi-quantitative description of the G(r) behaviour at the BCPs of compounds with closed-shell and shared interactions, respectively. See:
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D. Cremer E. Kraka Angew. Chem. Int. Ed. 1984 23 627
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Kraka, E.2
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0034669695
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There is some controversial at this point. It has been reported that a very small critical bond could be not an indication of a genuine weak bond (see ref. 30). Our values are in good agreement with those recently reported for weak interactions (see ref. 31)
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