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6
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19944429553
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T. Rosenau, G. Ebner, A. Stanger, S. Perl, and L. Nuri Chem. Eur. J. 11 2005 280 287
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(2005)
Chem. Eur. J.
, vol.11
, pp. 280-287
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Rosenau, T.1
Ebner, G.2
Stanger, A.3
Perl, S.4
Nuri, L.5
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7
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0031231809
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For the definition of SIBL (Strain Induced Bond Localization), see: A. Stanger, N. Ashkenazi, R. Boese, and P. Stellberg J. Organomet. Chem. 542 1997 19
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(1997)
J. Organomet. Chem.
, vol.542
, pp. 19
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-
Stanger, A.1
Ashkenazi, N.2
Boese, R.3
Stellberg, P.4
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12
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77956713141
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Pauling's Legacy: Modern Modelling of the Chemical Bond
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Elsevier Amsterdam, The Netherlands
-
Z.B. Maksić, M. Eckert-Maksić, O. Mó, and M. Yáñez Pauling's Legacy: Modern Modelling of the Chemical Bond Theoretical Computer Chemistry Vol. 6 1999 Elsevier Amsterdam, The Netherlands 47
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(1999)
Theoretical Computer Chemistry
, vol.6
, pp. 47
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Maksić, Z.B.1
Eckert-Maksić, M.2
Mó, O.3
Yáñez, M.4
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18
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26444558638
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3b.
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3b.
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-
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19
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26444600755
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-
note
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2 (222.33): C, 75.63; H, 9.97. Found: C, 75.47; H, 9.86.
-
-
-
-
20
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26444567290
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note
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2 (236.35): C, 76.23; H, 10.24. Found: C, 75.99; H, 10.20.
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-
-
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21
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11244282931
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Gaussian, Inc., Wallingford CT
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Gaussian 03, Revisions B.05 and C.02, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; and Pople, J. A.; Gaussian, Inc., Wallingford CT, 2004.
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(2004)
Gaussian 03, Revisions B.05 and C.02
-
-
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.W.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.78
Chen, W.79
Wong, M.W.80
Gonzalez, C.81
Pople, J.A.82
more..
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22
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26444459376
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note
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imag = 0) and for obtaining zero point energies (ZPE) and thermochemical parameters.
-
-
-
-
23
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26444501617
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-
See Ref. 2.
-
See Ref. 2.
-
-
-
-
26
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26444517758
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-
note
-
If the small deviation from the 50/50 ratio is seen as a faint indication of regioselectivity, then it is opposite to the postulated effect.
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