Ab m111o SCT calcular~ons on the lowest smgkt and rrlplct st~11es of dadene and sdyldylene uwh atended bssls SCIS mcludmg polarrzatlon funcrlons are reported The rwsted orthogoxd structure for trlplct dlsdenc treated so far m the hterature corresponds to 3 uddls pouu of second order \hhcrcas the tru
The isomers of Si2H4: disilene and silylsilylene
β Scribed by Raymond A. Poirier; John D. Goddard
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 424 KB
- Volume
- 80
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
Geometries and relative energies of the lowest singlet and triplet states of disilene and sllylsilylene have been investigated using ab initio SCF and CI methods. At the most reliable level of theory employed, singlet disdene is predicted to be S-10 kcal/mol more stable than singlet silylsilylene.
π SIMILAR VOLUMES
The three title compounds are found to form stable negatively charged states. Si2H2 exhibits two anion states (2A s and 2Bs) corresponding to adiabatic electron affinities (EAs) of 1.76 and 1.23 eV. Si2H3 has two stable anion states ( tA and 3A) associated with EAs of 2.20 and I. 17 eV. Disilene sho
Evaporation of silicon and consecutive cocondensation of the isolation of three new C 2 H 4 Si isomers [apart from the known silacyclopropene (7) and silylacetylene (8)], namely generated atoms with acetylene or ethylene in an argon matrix turnes out to be a new access to C 2 H 2 Si and C 2 H 4 Si s