“Russian doll” complexes of [n]cycloparaphenylenes: a theoretical study
✍ Scribed by Serguei Fomine, Mikhail G. Zolotukhin, Patricia Guadarrama
- Book ID
- 118789967
- Publisher
- Springer-Verlag
- Year
- 2012
- Tongue
- English
- Weight
- 616 KB
- Volume
- 18
- Category
- Article
- ISSN
- 1610-2940
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📜 SIMILAR VOLUMES
## Abstract __Ab initio__ LCAO SCF MO calculations are carried out on the ground state and __d__–__d__ transition states of CoF~6~^4−^, CoF~6~^3−^, and CoF~6~^2−^ complexes with a basis set of more than double‐zeta quality. To obtain a better description for the excitation energy of __d__–__d__ tra
Ž . w Ž .Ž .Ž .x shifts GIAO-B3LYPrI are reported for selected VO OH OH glyglyЈ 2 w Ž .Ž .x Ž isomers, deprotonated forms thereof, and VO OH glyglyЈ glyglyЈ s . Ž 51 . H N-CH -CO-N-CH -COO . The ␦ V values are quite sensitive to 2 2 2 structural details in the first and second coordination spheres