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- Title
A quantum chemical study of the structure and energy of β-diketonates. XVII. Internal rotation of radical substituents in β-diketonate molecules.
- Authors
Belov, N.; Girichev, G.; Oberhammer, H.
- Abstract
quantum chemical study of the internal rotation of CX (X = H, F, CH) radical substituents in scandium and calcium β-diketonate complexes is performed. Calculations are carried out using the GAUSSIAN-03 program at the HF and DFT/B3LYP levels with relativistic effective core pseudo-potentials and valence double zeta basis sets. Analytical expressions V(φ) are obtained that describe the potential energy variation during the rotation of CX groups. The rotation of CH and CF groups is shown to be described by a simple potential of the form V = V/2 + Vcos(3φ), while for the description of the rotation of tert-butyl groups it is required to use a more complex function V = V/2 + Vcos(3φ) + Vcos(6φ). Based on the obtained expressions for V(φ), the effective torsion angles φ of the rotation of CX groups are calculated for different temperatures. It is shown that φ obtained based on the quantum chemical calculations are close to the values obtained in electron diffraction experiments.
- Subjects
QUANTUM chemistry; ORGANOMETALLIC compounds; NUMERICAL calculations; MOLECULAR structure; MOLECULAR rotation; GAUSSIAN basis sets (Quantum mechanics); ELECTRON diffraction; RADICALS (Chemistry)
- Publication
Journal of Structural Chemistry, 2011, Vol 52, Issue 2, p234
- ISSN
0022-4766
- Publication type
Article
- DOI
10.1134/S0022476611020028