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more..
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21
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0041775730
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note
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9
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22
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0042276519
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note
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The difference between the SCF energies of M5 and T5 with and without the pseudospectral method using BS2 is <0.09 kcal/mol.
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23
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0041775723
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Glendening, E. D.; Reed, A. E.; Charpenter, J. E.; Weinhold, F. Gaussian NBO program, version 3.1.
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Gaussian NBO Program, Version 3.1
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Glendening, E.D.1
Reed, A.E.2
Charpenter, J.E.3
Weinhold, F.4
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24
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0042777669
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note
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There also exists another minimum in which the two ethylene molecules are perpendicular with respect to each other, but this minimum has a higher energy.
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25
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0034801477
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Structures M1 and T1 resemble to some extent the structures 2 and TS1 in the paper of Wu and Yu (Wu, Y.-D.; Yu, Z.-X. J. Am. Chem. Soc. 2001, 123, 5777-5786). In the transition-state structure, the distance between the two carbon-carbon atoms forming a σ bond is 2.088 Å.
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(2001)
J. Am. Chem. Soc.
, vol.123
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Wu, Y.-D.1
Yu, Z.-X.2
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26
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0000920471
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McDermott, J. X.; White, J. F.; Whitesides, G. M. J. Am. Chem. Soc. 1973, 95, 4451-4452.
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McDermott, J.X.1
White, J.F.2
Whitesides, G.M.3
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28
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0001195079
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Engler, E. M.; Andose, J. D.; Sohleyer, P. v. R. J. Am. Chem. Soc. 1973, 95, 8005-8025.
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Engler, E.M.1
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Sohleyer, P.V.R.3
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29
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0042276518
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note
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Although the calculations do not predict the M3B formation, this structure has been used in order to make an analogous comparison with the higher homologues.
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30
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0043278940
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note
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Both M8 and M10 exhibit several close H-H contacts. Although a full conformational analysis on these structures is quite expensive in computational time, we have confirmed the absence of eclipsed C-C-C-C interactions in these structures.
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31
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0042276515
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note
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These kinds of corrections generally have only a minor influence on the total energy (differences).
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32
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0033550484
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Margl, P.; Deng, L.; Ziegler, T. J. Am. Chem. Soc. 1999, 121, 154-162.
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Margl, P.1
Deng, L.2
Ziegler, T.3
-
33
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0042276517
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note
-
In Figure 5, the species M1 has been taken as a reference, since M0 with R = methyl is very unstable because the Ti is highly unsaturated.
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