Crystal structure, DFT and MEP study of (E)-2-{[(3-chloro-phen-yl)imino]-meth-yl}-6-methyl-phenol.

ABSTRACT: In the crystal structure of the title compound, C₁₄H₁₂ClNO, the mol-ecules are linked through C-H⋯O hydrogen bonds and C-H⋯π inter-actions, forming chains parallel to the [010] direction. π-π inter-actions and intra-molecular hydrogen bonds are also observed. The mol-ecular geometry of the title compound in the ground state has been calculated using density functional theory at the B3LYP level with the 6-311++G(2d,2p) basis set. Additionally, frontier mol-ecular orbital and mol-ecular electrostatic potential map analyses were performed.

SUBMITTER: Saracoglu H 

PROVIDER: S-EPMC7001826 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature