Monosilicon-substituted cyanoacetylene a computational study

Monosilicon-substituted cyanoacetylene : a computational study

A detailed theoretical investigation of the [H,Si,C(2),N] potential energy surfaces including 28 minimum isomers and 65 interconversion transition states is reported at the Gaussian-3//B3LYP/6-31G(d) level. Generally, the triplet species lie energetically higher than the singlet ones. The former thr...

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Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 27(2006), 5 vom: 15. Apr., Seite 578-95
1. Verfasser: Yang, Li-Ming (VerfasserIn)
Weitere Verfasser: Ding, Yi-Hong, Wang, Qiang, Sun, Chia-Chung
Format: Aufsatz
Sprache:English
Veröffentlicht: 2006
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't Organosilicon Compounds Acetylene OC7TV75O83 Silicon Z4152N8IUI