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more..
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18
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0042888578
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For an alternative calculation method for the determination of aromaticity (NICS), see: Schleyer, P. v. R.; Manoharan, M.; Wang, Z.-X.; Kiran, B.; Jiao, H.; Puchta, R.; Hommes, N. J. R. v. E. Org. Lett. 2001, 3, 2465.
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1842527966
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note
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The vibrational, translational, and rotational energies at 298 K were obtained from frequency calculations.
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24
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1842423386
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Arvedson, S.P.1
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1842475854
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note
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We note that according to our calculations the transformation of 2 to 1 is endergonic by 4.7 kcal/mol. If this is correct, then the conversion of 2 to 1 could only have occurred under photostationary conditions (cf. cyclobutene in the photochemical ring-closure of 1,3-butadiene).
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26
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0001627466
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84860983060
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NMR spectroscopic data of 13: (b) Helv. Chim. Acta 1986, 69, 1052.
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48
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(c) Diercks, R.; Eaton, B. E.; Gürtzgen, S.; Jalisatgi, S.; Matzger, A. J.; Radde, R. H.; Vollhardt, K. P. C. J. Am. Chem. Soc. 1998, 124, 8247.
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50
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1842423383
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note
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8) σ 103.42 (5C).
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52
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(b) Davis, F. A.; Mancinelli, P. A.; Balasubramanian, K.; Nadir, U. K. J. Am. Chem. Soc. 1979, 101, 1044.
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53
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0003688717
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Scalar couplings in cyclopentadienyl systems are typically much larger between adjacent protons linked by a C-C double bond (vs a single bond); see: cyclopentadiene (48) and 5-methylene-1,3-cyclopentadiene (49). Pretsch, E.; Bühlmann, P.; Affolter, C. Structure Determination Organic Compounds; Springer-Verlag: New York, 2000; page 176.
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54
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University Science Books: Sausalito, CA
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Cyclopropane and ethylene are sterically nondemanding hydrocarbons and are known to interact with activated transition metals; cyclopropane is subject to C-C insertion, and ethylene forms π-complexes. Collman, J. P.; Hegedus, L. S.; Norton, J. R.; Finke, R. G. Principles and Applications of Organotransition Metal Chemistry, 2nd ed.; University Science Books: Sausalito, CA, 1987; pp 149-155, 461-155.
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