A quantum chemical investigation of CO, NF, SO, CF2 and their combination products
β Scribed by Peter Mathies; Friedrich O. Sladky; Bernd M. Rode
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 424 KB
- Volume
- 90
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract By sulfurization of phosphaalkenes (**a**) either (Ο^3^,Ξ»^5^)βphosphoranes (**b**) or (Ο^3^,Ξ»^3^)βthiaphosphiranes (**c**) are formed. In this study, Density Functional Theory (DFT) and coupled cluster (CCSD(T)) calculations have been carried out for model and experimental structures of
The mechanism of the [HRh(CO) 4 ]-catalyzed hydrogenation of carbon monoxide has been studied with the help of ab initio quantumchemical calculations at the MP2 level of theory. A quasirelativistic effective core potential was used at rhodium in combination with valence basis sets of double-zeta qua