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Stabilization of methyl cations by second row substituents

✍ Scribed by Timothy Clark; Paul von Ragué Schleyer

Book ID
104238007
Publisher
Elsevier Science
Year
1979
Tongue
French
Weight
241 KB
Volume
20
Category
Article
ISSN
0040-4039

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✦ Synopsis

With the exception of PH2 (vs. NH2) all second row substituents, Na, MgH, A1H2, SiH3, SH and Qstabilize methyl cations more effectively than their first row counterparts. The effect of PH2, SH, and Cl substituents on the stability of methyl cations have been compared with NH2, OH, and F.le3 The same is true of SiH3 vs. CH3. 4 The effects of the more electropositive elements of the second row have not yet been considered. We have therefore carried out an ab initio study of the CH2X+ cations, --where X = Na, MgH and A1H2. In order to obtain a complete picture at a uniform level of theory and to estimate stabilization energies not considered earlier, l-3 we have included all second row substituents. This complements a similar study involving first row groups.

📜 SIMILAR VOLUMES

Stabilization of silicenium ions by seco
Stabilization of silicenium ions by second row π-donor substituents.An ab initio study.
✍ Yitzhak Apeloig; Stephen A. Godleski; Deborah J. Heacock; John M. McKelvey 📂 Article 📅 1981 🏛 Elsevier Science 🌐 French ⚖ 268 KB

PHz despite its strong inherent v-donor ability, stabilizes silicenium ions less than NH, because of the high+barrier to yyramidalization at phosphorus which de;tabllizes the planar H2PSiHZ . HSSiHz and HOSIHZ have similar stabilities while CISiHL 1s less stable than FSiH2 .

Stabilization of methyl anions by first-
Stabilization of methyl anions by first-row substituents. The superiority of diffuse function-augmented basis sets for anion calculations
✍ Günther W. Spitznagel; Timothy Clark; Jayaraman Chandrasekhar; Paul Von Ragué Sc 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 758 KB

The entire set of methyl anions, XCH,, substituted by first-row substituents, Li, BeH, BH2, CH3, NH2, OH, and F, was examined a t various ab initio levels. Diffuse orbital-augmented basis sets, such as 4-31+G and 6-31+~\*, are needed to describe the energies of these anions adequately. Estimates of