𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio quantum chemical study of the SN2 reaction, CH3F+H− → CH4+F−, in the gas phase

✍ Scribed by Zdeněk Havlas; Angela Merkel; Josef Kalcher; Rudolf Janoschek; Rudolf Zahradník

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
934 KB
Volume
127
Category
Article
ISSN
0301-0104

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio study on the reaction of Sc+ +
Ab initio study on the reaction of Sc+ + CH4 → Sc+(SINGLE BOND)CH2 + H2
✍ Song Ye; Nanhua Shi; Jianhua Huang; Shushan Dai 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 161 KB 👁 2 views

Ž 3 . Ž 1 . An ab initio study on the reaction of the ground state D and the excited state D of Sc q with methane was performed. Reaction channels on the singlet and triplet potential Ž . surface PES and the reaction mechanism are examined and discussed. Three regions of the potential surface was st

Ab initio direct dynamics studies on the
Ab initio direct dynamics studies on the reaction of H atom with CH3CH2Cl
✍ Li Sheng; Ze-Sheng Li; Jing-Yao Liu; Jing-Fa Xiao; Chia-Chung Sun 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 240 KB 👁 2 views

The multiple channel reaction H + CH(3)CH(2)Cl --> products has been studied by the ab initio direct dynamics method. The potential energy surface information is calculated at the MP2/6-311G(d,p) level of theory. The energies along the minimum energy path are further improved by single-point energy

Definitive Ab Initio Studies of Model SN
Definitive Ab Initio Studies of Model SN2 Reactions CH3X+F− (X=F, Cl, CN, OH, SH, NH2, PH2)
✍ 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

On the effect of electron correlation in
On the effect of electron correlation in SN2 reactions: OH− + CH3F ⇌ CH3OH + F−
✍ I. Černušák; G.H.F. Diercksen; M. Urban 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 632 KB

The effect of electron correlation on the energy profile of an SR2 gas-phase reaction is studied within Brauman's double-well model. Correlation ~n~~utions to the well depth, intrinsic and overall bar&Is and the heat of reaction are ~lc~~d using complete fourth-order MBPT. It is shown that electron

Kinetics of the gas-phase reaction CH3F
Kinetics of the gas-phase reaction CH3F + I2 ⇆ CH2FI + HI: The CH bond dissociation energy in methyl and methylene fluorides
✍ J. M. Pickard; A. S. Rodgers 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 374 KB

The kinetics of the gas-phase reaction of CH3F with 12 have been studied spectrophotometrically from 629 to 710 K, and were determined to be consistent with the following mechanism: (KIJ squares analysis of the kinetic data taken in the initial stages of reaction resulted in log k4 (M-w) = (11.3 f