✦ LIBER ✦

Oxidative Addition of the Chloromethane C−Cl Bond to Pd, an ab Initio Benchmark and DFT Validation Study

✍ Scribed by de Jong, G. Theodoor; Bickelhaupt, F. Matthias

Book ID: 126787948
Publisher: American Chemical Society
Year: 2006
Tongue: English
Weight: 212 KB
Volume: 2
Category: Article
ISSN: 1549-9618
DOI: 10.1021/ct050254g

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Oxidative Addition of the Fluoromethane

Oxidative Addition of the Fluoromethane C−F Bond to Pd. An ab Initio Benchmark and DFT Validation Study

✍ de Jong, G. Theodoor; Bickelhaupt, F. Matthias 📂 Article 📅 2005 🏛 American Chemical Society 🌐 English ⚖ 313 KB

Oxidative addition of the ethane CC bond

Oxidative addition of the ethane CC bond to Pd. An ab initio benchmark and DFT validation study

✍ G. Theodoor De Jong; Daan P. Geerke; Axel Diefenbach; Miquel Solà; F. Matthias B 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 158 KB

## Abstract We have computed a state‐of‐the‐art benchmark potential energy surface (PES) for the archetypal oxidative addition of the ethane CC bond to the palladium atom and have used this to evaluate the performance of 24 popular density functionals, covering LDA, GGA, meta‐GGA, and hybrid densi

Oxidative addition reactions of saturate

Oxidative addition reactions of saturated Si-X bonds (X = H, F, C, or Si) to Pt(PH3)2. An ab initio MO/MP4 study

✍ Sakaki, Shigeyoshi; Ieki, Masami 📂 Article 📅 1993 🏛 American Chemical Society 🌐 English ⚖ 898 KB

Density Functional Study on the Mechanis

Density Functional Study on the Mechanism of the Oxidative Addition of the Highly Polarized Sn−C σ-Bond to the (LH 3 )(L‘H 3 )Pd and (LH 2 C 2 H 4 LH 2 )Pd (L, L‘ = N, P, As, Sb) Complexes

✍ Matsubara, Toshiaki 📂 Article 📅 2003 🏛 American Chemical Society 🌐 English ⚖ 265 KB

An ab initio molecular orbital study on

An ab initio molecular orbital study on the Lewis acidity of TMS-Cl and TMS-CN toward an α,β-unsaturated aldehyde: Are these acid-base interactions important in organocuprate 1,4-additions to enones?

✍ Bruce H. Lipshutz; Donald H. Aue; Brian James 📂 Article 📅 1996 🏛 Elsevier Science 🌐 French ⚖ 266 KB

A Theoretical Study on the Oxidative Add

A Theoretical Study on the Oxidative Addition of an Si-X Bond (X = H or Si) to M(PH3)2 (M = Pd or Pt). A Comparison of the Reactivity between Pt(PH3)2 and Pd(PH3)2

✍ Sakaki, Shigeyoshi; Ogawa, Masahiro; Kinoshita, Mika 📂 Article 📅 1995 🏛 American Chemical Society 🌐 English ⚖ 796 KB