Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects

Schoeller W (2010)
THEORETICAL CHEMISTRY ACCOUNTS 127(3): 223-229.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Abstract / Bemerkung
A density functional investigation into differently substituted silylenes with respect to the first step in the addition to white phosphorus is presented. The investigations include dispersion corrections in the density functional treatment. They become sizable for the transition state geometries for the silylenes as they become increasingly substituted by bulky groups. Hence, dispersion corrections are essential for a quantum chemical treatment of real molecules using density functional theory. The different singlet-triplet energy separations of differently substituted silylenes were also investigated and compared with calculated activation barriers for the first step in the addition reaction.
Stichworte
Substituent effects; Dispersion forces; Density functional calculations; Silylene addition; White phosphorus
Erscheinungsjahr
2010
Zeitschriftentitel
THEORETICAL CHEMISTRY ACCOUNTS
Band
127
Ausgabe
3
Seite(n)
223-229
ISSN
1432-881X
eISSN
1432-2234
Page URI
https://pub.uni-bielefeld.de/record/1929712

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Schoeller W. Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects. THEORETICAL CHEMISTRY ACCOUNTS. 2010;127(3):223-229.
Schoeller, W. (2010). Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects. THEORETICAL CHEMISTRY ACCOUNTS, 127(3), 223-229. doi:10.1007/s00214-010-0750-6
Schoeller, W. (2010). Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects. THEORETICAL CHEMISTRY ACCOUNTS 127, 223-229.
Schoeller, W., 2010. Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects. THEORETICAL CHEMISTRY ACCOUNTS, 127(3), p 223-229.
W. Schoeller, “Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects”, THEORETICAL CHEMISTRY ACCOUNTS, vol. 127, 2010, pp. 223-229.
Schoeller, W.: Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects. THEORETICAL CHEMISTRY ACCOUNTS. 127, 223-229 (2010).
Schoeller, Wolfgang. “Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects”. THEORETICAL CHEMISTRY ACCOUNTS 127.3 (2010): 223-229.