In silico quest for stable phosphastannaallenes |
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| Authors: | Petronela M Petrar Agota Bartok Gabriela Nemes Luminita Silaghi-Dumitrescu Jean Escudié |
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| Institution: | 1. Facultatea de Chimie si Inginerie Chimica, Universitatea Babes-Bolyai, nr. 11, strada Arany Janos, 40028 Cluj-Napoca, Romania;2. Université de Toulouse, UPS, LHFA, 118, route de Narbonne, CNRS, LHFA, UMR 5069, 31062 Toulouse cedex 9, France |
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| Abstract: | A computational study at different levels of theory was performed for the not yet synthesized phosphastannaallenes >Sn CP– in order to evaluate the strength of the SnC bond, the main postulated factor to stabilize such species, and the geometry in R2SnCPR derivatives. The influence of the substituents with various electronic effects (H, Me, Ph, F, Cl, OMe, SiMe3) at the Sn or P atoms of the SnCP unit on the Sn C bond order was evaluated in the quest for a substituent that would stabilize the phosphastannaallenic unit. PC bond orders have also been calculated. |
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