Sc + and N 2 O Density functional theory (DFT) Reaction mechanism Minimum energy crossing point (MECP) Spin-orbit coupling (SOC) a b s t r a c t The mechanism of spin-forbidden reaction of N 2 O (X 1 P ) with Sc + has been systematically explored via density functional calculations in order to inve
β¦ LIBER β¦
The DFT study on CC activation of butanone by Ni+ in gas phase: Two parallel decomposition reaction mechanisms
β Scribed by Mao-Ji La; Yong-Cheng Wang; Cui-Lan Wang; Da-Fang Ji; Yan-Zi Jin; Jing-Yan Nian; Wei-Peng Ma
- Book ID
- 116380025
- Publisher
- Elsevier
- Year
- 2012
- Tongue
- English
- Weight
- 731 KB
- Volume
- 979
- Category
- Article
- ISSN
- 2210-271X
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
A DFT study of two-state reactivity on t
β
Jian-Hui Zhang; Guo-Yong Feng; Yong-Cheng Wang; Xiao-Ming Wu
π
Article
π
2011
π
Elsevier
π
English
β 724 KB
A Theoretical Study on the Reaction Mech
β
Kobayashi, Yuka; Tajima, Nobuo; Hirao, Kimihiko
π
Article
π
2000
π
American Chemical Society
π
English
β 122 KB
DFT/B3LYP Study of the Substituent Effec
β
Najafi, Meysam; Najafi, Mohammad; Najafi, Houshang
π
Article
π
2012
π
NRC Research Press
π
French
β 280 KB
DFT/B3LYP study of the substituent effec
β
Meysam Najafi; Mohammad Najafi; Houshang Najafi
π
Article
π
2012
π
Elsevier
π
English
β 398 KB
Ligand Effects on the Mechanisms of Ther
β
Maria Schlangen; Helmut Schwarz
π
Article
π
2008
π
John Wiley and Sons
π
German
β 472 KB
π 1 views
The thermal ion-molecule reactions NiX ΓΎ ΓΎ CH 4 ! Ni(CH 3 ) ΓΎ ΓΎ HX (X ΒΌ H, CH 3 , OH, F) have been studied by mass spectrometric methods, and the experimental data are complemented by density functional theory (DFT)-based computations. With regard to mechanistic aspects, a rather coherent picture em