✦ LIBER ✦

Reinvestigation of σ-allyl cations: High level Ab initio quantum mechanical predictions

✍ Scribed by Kim K. Baldridge; James Leahy; Jay S. Siegel

Book ID: 104261326
Publisher: Elsevier Science
Year: 1999
Tongue: French
Weight: 239 KB
Volume: 40
Category: Article
ISSN: 0040-4039
DOI: 10.1016/s0040-4039(99)00542-0

No coin nor oath required. For personal study only.

✦ Synopsis

The question of stability of sigma-delocalized allyl cations is reinvestigated by hybrid I-IF-DFT quantum mechanical calculations. These computations predict that the existing molecular proposals, for such effects, are not symmetrically delocalized systems.

📜 SIMILAR VOLUMES

High Level ab Initio Quantum Mechanical

High Level ab Initio Quantum Mechanical Predictions of Infrared Intensities

✍ Galabov, Boris; Yamaguchi, Yukio; Remington, Richard B.; Schaefer, Henry F. 📂 Article 📅 2002 🏛 American Chemical Society 🌐 English ⚖ 84 KB

Pseudopotential ab initio study of σ-com

Pseudopotential ab initio study of σ-complexes between metallic cations and allyl anion: application to propene catalytic partial oxidation mechanism

✍ R. González-Luque; M. Merchán; I. Nebot-Gil; F. Tomás 📂 Article 📅 1986 🏛 Elsevier Science ⚖ 700 KB

High-level ab initio prediction of the s

High-level ab initio prediction of the structure and infrared spectra of formaldehyde–water radical-cation complexes

✍ Coitiño, Elena L.; Pereira, Alberto; Ventura, Oscar N. 📂 Article 📅 1995 🏛 American Institute of Physics 🌐 English ⚖ 916 KB

The Claisen rearrangement of allyl vinyl

The Claisen rearrangement of allyl vinyl ether in the gas phase and aqueous solution. Structures and energies predicted by high-level ab initio calculations

✍ Mark M. Davidson; Ian H. Hillier; Mark A. Vincent 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 348 KB

Structures of the reactant and transition state of the Claisen rearrangement of allyl vinyl ether are obtained at a higher level of electron correlation than previously reported, and yield a closer prediction of the activation barrier. The transition state is predicted to be more dissociative in aqu

High-level ab initio predictions for the

High-level ab initio predictions for the ionization energy, bond dissociation energies, and heats of formation of cobalt carbide (CoC) and its cation (CoC+)

✍ Lau, Kai-Chung; Pan, Yi; Lam, Chow-Shing; Huang, Huang; Chang, Yih-Chung; Luo, Z 📂 Article 📅 2013 🏛 American Institute of Physics 🌐 English ⚖ 300 KB

High-Level ab Initio Predictions for the

High-Level ab Initio Predictions for the Ionization Energy, Electron Affinity, and Heats of Formation of Cyclopentadienyl Radical, Cation, and Anion, C 5 H 5 /C 5 H 5+ /C 5 H 5–

✍ Lo, Po-Kam; Lau, Kai-Chung 📂 Article 📅 2014 🏛 American Chemical Society 🌐 English ⚖ 991 KB