𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Intramolecular CH…M interaction: Ab initio MO study of the structure of Ti(CH3)(PH3)2(X)2Y

✍ Scribed by Shigeru Obara; Nobuaki Koga; Keiji Morokuma


Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
293 KB
Volume
270
Category
Article
ISSN
0022-328X

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Agostic CHM interactions and the struct
✍ Horst Weiss; Frank Haase; Reinhart Ahlrichs 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 308 KB

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 ° that led previous wo

Definitive Ab Initio Studies of Model SN
✍ Jason M. Gonzales; Chaeho Pak; R. Sidney Cox; Wesley D. Allen; Henry F. Schaefer 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 378 KB

## Abstract The energetics of the stationary points of the gas‐phase reactions CH~3~X+F^−^→CH~3~F+X^−^ (X=F, Cl, CN, OH, SH, NH~2~ and PH~2~) have been definitively computed using focal point analyses. These analyses entailed extrapolation to the one‐particle limit for the Hartree–Fock and MP2 ener

A photoelectron and ab initio study of t
✍ J. Baker; J.M. Dyke 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 398 KB

A new partially structured photoelectron band appearing early in the F+CH,SCH, reaction has been assigned to the primary reaction product, CHpSCH2. This band, with adiabatic and vertical ionisation energies of 6.85 kO.03 and 7.16+0.03 eV, respectively, shows structure in two vibrational modes, with