Crystal structure and DFT computational studies of (E)-2,4-di-tert-butyl-6-{[3-(tri-fluoro-meth-yl)benz-yl]imino-meth-yl}phenol.

ABSTRACT: The title compound, C23H28F3NO, is an ortho-hy-droxy Schiff base compound, which adopts the enol-imine tautomeric form in the solid state. The mol-ecular structure is not planar and the dihedral angle between the planes of the aromatic rings is 85.52?(10)°. The tri-fluoro-methyl group shows rotational disorder over two sites, with occupancies of 0.798?(6) and 0.202?(6). An intra-molecular O-H?N hydrogen bonding generates an S(6) ring motif. The crystal structure is consolidated by C-H?? inter-actions. The mol-ecular structure was optimized via density functional theory (DFT) methods with the B3LYP functional and LanL2DZ basis set. The theoretical structure is in good agreement with the experimental data. The frontier orbitals and mol-ecular electrostatic potential map were also examined by DFT computations.

SUBMITTER: Kan Kaynar N 

PROVIDER: S-EPMC7199268 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature