Insights on the structural and electronic properties of ScC n + , YC n + , LaC n + (n = 3–6) systems

Edison Osorio, Franklin Ferraro, C. Z. Hadad, Walter A. Rabanal-León, William Tiznado

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

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.

Original languageEnglish
Article number212
JournalTheoretical Chemistry Accounts
Volume135
Issue number9
DOIs
Publication statusPublished - 1 Sep 2016

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Potential energy surfaces
Quantum theory
Chemical bonds
Electronic properties
Fans
Structural properties
Decomposition
Atoms
Molecules
chemical bonds
fans
electronics
quantum theory
potential energy
decomposition
orbitals
gradients
configurations
atoms
molecules

Keywords

  • Chemical bonding analysis
  • EC , EC , EC and EC species (E = Sc, Y and La)
  • Ionic and covalent bonds
  • Potential energy surfaces

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Osorio, Edison ; Ferraro, Franklin ; Hadad, C. Z. ; Rabanal-León, Walter A. ; Tiznado, William. / Insights on the structural and electronic properties of ScC n + , YC n + , LaC n + (n = 3–6) systems. In: Theoretical Chemistry Accounts. 2016 ; Vol. 135, No. 9.
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Insights on the structural and electronic properties of ScC n + , YC n + , LaC n + (n = 3–6) systems. / Osorio, Edison; Ferraro, Franklin; Hadad, C. Z.; Rabanal-León, Walter A.; Tiznado, William.

In: Theoretical Chemistry Accounts, Vol. 135, No. 9, 212, 01.09.2016.

Research output: Contribution to journalArticle

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