✦ LIBER ✦

Activation barriers of SN2 reactions: F− + CH3F and H− + CH3F. Fourth-order MB RSPT calculations

✍ Scribed by Miroslav Urban; Ivan Černušák; Vladimir Kellō

Publisher: Elsevier Science
Year: 1984
Tongue: English
Weight: 378 KB
Volume: 105
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(84)85670-5

No coin nor oath required. For personal study only.

✦ Synopsis

Activation barriers of the title reactions are calculated usmg a DZ + P basis set with diffuse p functions on negative ions. In the correlation effects, which are large and negatwe, the importance of single and triple excitations is stressed-The barrier for the reactmn of H-with CH3F is 12. kJ/molc. in good agreement with experiment. while the barrier for the reaction of Fwith CH3F is predicted to bc 14 Id/mole.

📜 SIMILAR VOLUMES

A kinetic study of the reaction of fluor

A kinetic study of the reaction of fluorine atoms with CH3F, CH3Cl, CH3Br, CF2H2, CO, CF3H, CF3CHCl2, CF3CH2F, CHF2CHF2, CF2ClCH3, CHF2CH3, and CF3CF2H at 295 ± 2 K

✍ Timothy J. Wallington; Michael D. Hurley; Jichun Shi; M. Matti Maricq; Jens Sehe 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 807 KB

A variety of relative and absolute techniques have been used to measure the reactivity of fluorine atoms with a series of halogenated organic compounds and CO. The following rate constants were derived, in units of cm3 molecule-' s-l: CH3F, (3.7 2 0.8) X CH3C1, (3.3 2 0.71 X 10 -'I; CH3Br, (3.0 2 0.

UV absorption spectra of HO2, CH3O2, C2H

UV absorption spectra of HO2, CH3O2, C2H5O2, and CH3C(O)CH2O2 radicals and mechanism of the reactions of F and Cl atoms with CH3C(O)CH3

✍ Ole J. Nielsen; Matthew S. Johnson; Timothy J. Wallington; Lene K. Christensen; 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 314 KB

## Abstract Pulse radiolysis techniques were used to measure the gas phase UV absorption spectra of the title peroxy radicals over the range 215–340 nm. By scaling to σ(CH~3~O~2~)~240 nm~ = (4.24 ± 0.27) × 10^−18^, the following absorption cross sections were determined: σ(HO~2~)~240 nm~ = 1.29 ± 0

Syntheses and crystal structures of two

Syntheses and crystal structures of two bulky aminohalogenostannanes, [(Me3Si)2CH]2Sn(Cl)N(H)(C6H2-2,4,6-t-Bu3) and [(Me3Si)2CH]2Sn(F)N(H)(C6H2-2,4,6-t-Bu3)

✍ Annie Raharinirina; Roland Boese; Günter Schmid 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 448 KB

Theoretical study on the insertion react

Theoretical study on the insertion reactions of Ti+(2F) with HF, HCl, H2O, H2S, NH3, PH3, CH4, and SiH4

✍ Chaojie Wang; Song Ye 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 229 KB 👁 1 views

The insertion reactions of the titanium atom cation Ti F into HF, HCl, H O, H S, NH , PH , CH , and SiH have been studied by ab initio molecular orbital 2 2 3 3 4 4 theory. All these reactions involve the initial formation of an intermediate complex followed by a hydrogen migration process via a tr

Synthesis and characterization of aryl(t

Synthesis and characterization of aryl(trifluoromethyl)bismuth compounds (R-C6H4)3-nBi(CF3)n [R=H, 4-CH3, 4-CF3, 3-F, 4-F; n=1 and 2] and the reactions of (C6H5)3-nnBi(CF3)n [n=0–3] with benzoylpyridinium chloride

✍ N.V. Kirij; S.V. Pasenok; Yu.L. Yagupolskii; D. Naumann; W. Tyrra 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 510 KB

Ligand and Substrate Effects in Gas-Phas

Ligand and Substrate Effects in Gas-Phase Reactions of NiX+/RH Couples (X=F, Cl, Br, I; R=CH3, C2H5, nC3H7, nC4H9)

✍ Maria Schlangen; Detlef Schröder; Helmut Schwarz 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 218 KB 👁 2 views

## Abstract The reactions of small saturated hydrocarbons by gaseous nickel cations NiX^+^ (X=F, Cl, Br, I) are investigated by means of electrospray ionization mass spectrometry. The halide cations are obtained from solutions of the corresponding Ni^II^ salts in water or methanol as solvents. NiF^