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- Title
Insights on the structural and electronic properties of ScCn+, YCn+, LaCn+ (n = 3–6) systems.
- Authors
Osorio, Edison; Ferraro, Franklin; Hadad, C. Z.; Rabanal-León, Walter A.; Tiznado, William
- 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.
- Subjects
ATOMS in molecules theory; NATURAL orbitals; POTENTIAL energy surfaces; ANALYTICAL chemistry; CHEMICAL bonds
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, Vol 135, Issue 9, p1
- ISSN
1432-881X
- Publication type
Article
- DOI
10.1007/s00214-016-1976-8