✦ LIBER ✦

Density functional theory and MP2 calculations of the transition states and reaction paths on coupling reaction of methane through plasma

✍ Scribed by En-Cui Yang; Xiao-Jun Zhao; Peng Tian; Jin-Ku Hao

Publisher: John Wiley and Sons
Year: 2010
Tongue: English
Weight: 353 KB
Volume: 22
Category: Article
ISSN: 0256-7660
DOI: 10.1002/cjoc.20040220507

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Redox Reactions of Selenium Compounds: D

Redox Reactions of Selenium Compounds: Density Functional Theory Calculations on Model Intermediates and Transition Structures of the Redox Cycle Proposed for Selenoenzymes

✍ Zuzana Benkova; Juraj Kona; Gudrun Gann; Walter M. F. Fabian 📂 Article 📅 2006 🏛 John Wiley and Sons ⚖ 8 KB

## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.

Unravelling the Reaction Mechanism for t

Unravelling the Reaction Mechanism for the Fast Photocyclisation of 2-Benzoylpyridine in Aqueous Solvent by Time-Resolved Spectroscopy and Density Functional Theory Calculations

✍ Yong Du; Jiadan Xue; Ming-De Li; Xiangguo Guan; David W. McCamant; David Lee Phi 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 402 KB 👁 2 views

Rate coefficients for the reaction of OH

Rate coefficients for the reaction of OH with CF3CH2CH3 (HFC-263fb) between 200 and 400 K: Ab initio, DFT, and transition state theory calculations

✍ Mohamad Akbar Ali; B. Rajakumar 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 325 KB

## Abstract Rate coefficients for the reaction of the hydroxyl radical with CF~3~CH~2~CH~3~ (HFC‐263fb) were computed using __ab initio__ methods, viz. MP2, G3MP2, and G3B3 theories between 200 and 400 K. Structures of the reactants in the ground state (GS) and transition state (TS) were optimized