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more..
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40
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33751139739
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Semichem, Shawnee, KS
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Semichem, Shawnee, KS.
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41
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84986513726
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Tang, T.H.3
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33751136219
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http://www.chemistry.mcmaster.ca/ampac, November, 1997.
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43
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0011578586
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A similar plot is obtained with NBO charges
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A similar plot is obtained with NBO charges.
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44
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33748657258
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Wiberg, K. B.; Bader, R. F. W.; Lau, C. D. H. J. Am. Chem. Soc. 1987, 109, 1001-1012.
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Wiberg, K.B.1
Bader, R.F.W.2
Lau, C.D.H.3
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45
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33751148826
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The actual charge on the N is negative and those on the hydrogen atoms are positive; presumably, the real center of charge is past the nitrogen, roughly along the C1-N vector
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The actual charge on the N is negative and those on the hydrogen atoms are positive; presumably, the real center of charge is past the nitrogen, roughly along the C1-N vector.
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46
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33751132735
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1 as the carbon bonded to the nitrogen
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1 as the carbon bonded to the nitrogen.
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49
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0041350528
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Wiberg, K. B.; Bader, R. F. W.; Lau, C. D. H. J. Am. Chem. Soc. 1987, 109, 985-1001.
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51
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0000097150
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Schleyer, P. v. R., Ed.; John Wiley & Sons: New York
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Weinhold, F. In Encyclopedia of Computational Chemistry, Schleyer, P. v. R., Ed.; John Wiley & Sons: New York, 1998; Vol. 3, pp 1792-1811.
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0000786442
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54
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33751135852
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A similar relationship holds for the NBOC. The raw data are given in Supplementary Table S2 for both SOP and NBOC
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A similar relationship holds for the NBOC. The raw data are given in Supplementary Table S2 for both SOP and NBOC.
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55
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33751126645
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Others have commented that the difference in the foundation of the two methods might make significant differences in their predictions: see Reference 9
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Others have commented that the difference in the foundation of the two methods might make significant differences in their predictions: see Reference 9.
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57
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0004135467
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North-Holland: Amsterdamn
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Siegbahn, K.; Nordling, C.; Johansson, G.; Hedman, J.; Heden, P. F.; Hamrin, K.; Gelius, U.; Bergmark, T.; Werne, L. O.; Manne, R.; Baer, Y. ESCA Applied to Free Molecules; North-Holland: Amsterdamn, 1969.
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ESCA Applied to Free Molecules
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Siegbahn, K.1
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Heden, P.F.5
Hamrin, K.6
Gelius, U.7
Bergmark, T.8
Werne, L.O.9
Manne, R.10
Baer, Y.11
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59
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0000071126
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de Oliveira, A. E.; Guadagnini, P. H.; Haiduke, R. L. A.; Bruns, R. E. J. Phys. Chem. A 1999, 103, 4918-4924.
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Oliveira, A.E.1
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60
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0033736279
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De Oliveira, A.E.1
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62
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33751128311
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The minimized angles are: C3-C2-C1-F, -60 04°, C4-C3-C2-C1, -65.81°, and C5-C4-C3-C2, -175.93°
-
The minimized angles are: C3-C2-C1-F, -60 04°, C4-C3-C2-C1, -65.81°, and C5-C4-C3-C2, -175.93°.
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63
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0000974474
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Carroll, T. X.; Shaw, R. W., Jr.; Thomas, T. D.; Kindle, C.; Bartlett, N. J. Am. Chem. Soc. 1974, 96, 1989-1996.
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J. Am. Chem. Soc.
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, pp. 1989-1996
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-
Carroll, T.X.1
Shaw Jr., R.W.2
Thomas, T.D.3
Kindle, C.4
Bartlett, N.5
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64
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33751121858
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The minimized angles are: C3-C2-C1-Si, -61.74°, C4-C3-C2-C1, -62.55°, and C5-C4-C3-C2, -175.10°
-
The minimized angles are: C3-C2-C1-Si, -61.74°, C4-C3-C2-C1, -62.55°, and C5-C4-C3-C2, -175.10°.
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