Synthesis, crystal structure and computational studies of a new Schiff base compound: (E)-4-bromo-2-eth-oxy-6-{[(2-meth-oxy-phen-yl)imino]meth-yl}phenol.

ABSTRACT: The title compound, C₁₆H₁₆BrNO₃, which shows enol-imine tautomerism, crystallizes in the monoclinic P2₁/c space group. All non-H atoms of the mol-ecule are nearly coplanar, with a maximum deviation of 0.274 (3) Å. In the crystal, mol-ecules are held together by weak C-H⋯O, π-π and C-H⋯π inter-actions. The E/Z isomerism and enol/keto tautomerism energy barriers of the compound have been calculated by relaxed potential energy surface scan calculations with DFT methods. To observe the changes in the aromatic ring, HOMA aromaticity indexes were calculated during the scan process. Total energy and HOMA change curves were obtained to visualize results of the scan calculations.

SUBMITTER: Ozek Yıldırım A 

PROVIDER: S-EPMC5947794 | biostudies-literature | 2018 Mar

REPOSITORIES: biostudies-literature