The equilibrium geometry of the title compound, which serves as a model for Ti (dmpe)C13CH3, has been obtained by means of SCF and MP2 calculations. The computed MP2 geometry is in excellent agreement with experimental neutron diffraction data. The crucial angle Ti-C-H of 93.5 Β° that led previous wo
β¦ LIBER β¦
AN AB INITIO INVESTIGATION OF MOLECULES WITH A DISULFIDE BOND: (HS)2, (CH3S)2 AND CYSTINE
β Scribed by Eslava, L. A. ;Putnam, J. B. ;Pedersen, L.
- Book ID
- 115097375
- Publisher
- Wiley (Blackwell Publishing)
- Year
- 2009
- Tongue
- English
- Weight
- 278 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0367-8377
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Agostic CHξΈM interactions and the struct
β
Horst Weiss; Frank Haase; Reinhart Ahlrichs
π
Article
π
1992
π
Elsevier Science
π
English
β 308 KB
An ab initio investigation of Ο-bond met
β
Isabella Hyla-Kryspin; Sandro Johannes Silverio; Shuqiang Niu; Rolf Gleiter
π
Article
π
1997
π
Elsevier Science
π
English
β 840 KB
All-electron RHF and RMP2 ab initio calculations with split-valence basis sets of double-and triple-t quality have been used to study reaction paths for the reaction of acetylene (1) with the model compounds Cl 2 ZrH + (2) and Cl 2 ZrCH : (3). At the RMP2//RHF level the acetylide-complex formation r
Ab initio and DFT Study of the Structura
β
Mao-Fa GE; Lin DU; Yan-Ping MA; Sheng-Gui HE
π
Article
π
2008
π
John Wiley and Sons
π
English
β 106 KB
π 1 views
E2 and S N 2 Reactions of X β + CH 3 CH
β
Bento, A. PatriΜcia; SolaΜ, Miquel; Bickelhaupt, F. Matthias
π
Article
π
2010
π
American Chemical Society
π
English
β 35 KB
A Gaussian-2 ab initio study of [C2H5S]+
β
S.-W. Chiu; K.-C. Lau; W.-K. Li; N.L. Ma; Y.-S. Cheung; C.Y. Ng
π
Article
π
1999
π
Elsevier Science
π
English
β 475 KB
CF 3 CFHO versus CH 3 CH 2 O: An ab Init
β
Stevens, Jonathan E.; Jabo Khayat, Reem A.; Radkevich, Olga; Brown, Jessica
π
Article
π
2004
π
American Chemical Society
π
English
β 179 KB