Geometric and electronic Structure of carbocene, (C5R5)(2)C, versus silicocene, (C5R5)(2)Si (R = H, Me)

Schoeller W, Friedrich O, Sundermann A, Rozhenko A (1999)
ORGANOMETALLICS 18(11): 2099-2106.

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
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Abstract / Bemerkung
The electronic structures of carbocene and silicocene have been investigated by density functional calculations. Accordingly, carbocene behaves entirely different compared to silicocene. The former prefers a classical dicyclopentadienylcarbene structure, while the latter adopts a slightly distorted sandwich structure. Methyl substitution at the cyclopentadienyl unit does not exert a considerable effect on the resulting equilibrium structure. A detailed analysis of the electron distribution based on an analysis of the Laplacian of the charge density is given.
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ORGANOMETALLICS
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18
Zeitschriftennummer
11
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2099-2106
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Schoeller W, Friedrich O, Sundermann A, Rozhenko A. Geometric and electronic Structure of carbocene, (C5R5)(2)C, versus silicocene, (C5R5)(2)Si (R = H, Me). ORGANOMETALLICS. 1999;18(11):2099-2106.
Schoeller, W., Friedrich, O., Sundermann, A., & Rozhenko, A. (1999). Geometric and electronic Structure of carbocene, (C5R5)(2)C, versus silicocene, (C5R5)(2)Si (R = H, Me). ORGANOMETALLICS, 18(11), 2099-2106. doi:10.1021/om980737l
Schoeller, W., Friedrich, O., Sundermann, A., and Rozhenko, A. (1999). Geometric and electronic Structure of carbocene, (C5R5)(2)C, versus silicocene, (C5R5)(2)Si (R = H, Me). ORGANOMETALLICS 18, 2099-2106.
Schoeller, W., et al., 1999. Geometric and electronic Structure of carbocene, (C5R5)(2)C, versus silicocene, (C5R5)(2)Si (R = H, Me). ORGANOMETALLICS, 18(11), p 2099-2106.
W. Schoeller, et al., “Geometric and electronic Structure of carbocene, (C5R5)(2)C, versus silicocene, (C5R5)(2)Si (R = H, Me)”, ORGANOMETALLICS, vol. 18, 1999, pp. 2099-2106.
Schoeller, W., Friedrich, O., Sundermann, A., Rozhenko, A.: Geometric and electronic Structure of carbocene, (C5R5)(2)C, versus silicocene, (C5R5)(2)Si (R = H, Me). ORGANOMETALLICS. 18, 2099-2106 (1999).
Schoeller, Wolfgang, Friedrich, O, Sundermann, A, and Rozhenko, A. “Geometric and electronic Structure of carbocene, (C5R5)(2)C, versus silicocene, (C5R5)(2)Si (R = H, Me)”. ORGANOMETALLICS 18.11 (1999): 2099-2106.