详细信息    查看全文

• 作者：Edison Osorio ; Franklin Ferraro ; C. Z. Hadad…
• 刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
• 出版年：2016
• 出版时间：September 2016
• 年：2016
• 卷：135
• 期：9
• 全文大小：3,220 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
• 卷排序：135

文摘

The nature of the chemical bonds in the EC₃+, EC₄+, EC₅+, and EC₆+ species (E = Sc, Y and La) has been examined in depth using a combination of different theoretical strategies. Firstly, exhaustive explorations of the relevant potential energy surfaces using a combination of stochastic and gradient-based search procedures provide us with fan-like structures in singlet and triplet spin states as the most energetically stable configurations. Secondly, the chemical bonding analysis, using natural bond orbital theory, energy decomposition analysis, quantum theory of atoms in molecules, and the adaptive natural density partitioning analysis, indicate that metal–carbon interaction in these species is best described as an intermediate point between ionic and covalent.KeywordsEC₃+, EC₄+, EC₅+ and EC₆+ species (E = Sc, Y and La)Potential energy surfacesChemical bonding analysisIonic and covalent bonds