Theoretical Study on the Structures and Electronic Spectra of TCNE2−
✍ Scribed by Inmaculada García Cuesta; José Sánchez-Marín; Alfredo M. J. Sánchez de Merás
- Publisher
- John Wiley and Sons
- Year
- 2006
- Tongue
- English
- Weight
- 98 KB
- Volume
- 7
- Category
- Article
- ISSN
- 1439-4235
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📜 SIMILAR VOLUMES
Intermediate neglect of differential overlap INDO calculations were used to study the structure of C CH . It was found that the CH group is mainly added to the C ᎏC 70 2 2 I II Ž . C represents the first kind of carbon atom and so on or the C ᎏC bond in C and I III III 70 a cyclopropane feature with
## Abstract Poly(4‐vinylpyridine) was determined to possess conductivity in the experiment. In order to understand properties of the polymer, a series of 4‐vinylpyridine oligomers were designed. The structures of these oligomers were optimized using density function theory (DFT) at B3LYP/6‐31G(d) l
Possible isomers of Buckminsterfullerene derivatives C O and C O 60 2 60 3 are studied with the semiempirical quantum mechanical INDO method. The C O 60 2 isomer of C symmetry, where the epoxy oxygen atoms are on the 6᎐6 bond of a s hexagon, is found most stable. The C O isomer of C symmetry with a
Intermediate neglect of differential overlap INDO method was used to Ž . study the structures and the electronic spectra of C M M s Li, Na, Be . The 60 12 Ž . calculations indicate that in the minimal energy configuration of C M M s Li, Na 60 12 the C cage still retains I symmetry and the 12 Li or N