Performance of density functionals for calculation of reductive ring-opening reaction energies of Li +-EC and Li +-VC

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• 作者：Young-Kyu Han and Ssang Uck Lee
• 关键词：Density functional thory ; Performance ; Ring ; opening reaction ; Cyclin carbonate ; Lithinum ; ion bater
• 刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
• 出版年：2004
• 出版时间：May 2004
• 年：2004
• 卷：112
• 期：2
• 页码：106-112
• 全文大小：214 KB
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Theoretical and Computational Chemistry
  Inorganic Chemistry
  Organic Chemistry
  Physical Chemistry
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：1432-2234

文摘

Reaction energies were determined for reductive ring-opening reactions of Li+-coordinated ethylene carbonate (EC) and vinylene carbonate (VC) by using various density functional theory (DFT) and ab-initio methods applying the basis sets up to Dunnings aug-cc-pVQZ. The methods examined include the local density functional (SVWN), the pure gradient-corrected density functionals (BLYP and BPW91), and the hybrid density functionals (B3LYP, B1LYP, B3PW91, and mPW1PW91). Comparison of the DFT results with ab-initio results indicates that the mPW1PW91 approach introduced by Adamo and Barone, is superior to all the other DFT methods (including B3LYP). The performance of more cost-effective Pople-type basis sets ranging from 6-31G(d,p) to 6-311++G(3df,3pd) was assessed at DFT levels of theory by calibrating them with the aug-cc-pVQZ results