Crystal structure, DFT and MEP study of (E)-2-{[(3-chlorophenyl)imino]methyl}-6-methylphenol

Abstract

In the crystal structure of the title compound, C14H12ClNO, the molecules are linked through C—H...O hydrogen bonds and C—H...π interactions, forming chains parallel to the [010] direction. π–π interactions and intramolecular hydrogen bonds are also observed. The molecular 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 molecular orbital and molecular electrostatic potential map analyses were performed.

Keywords

• energy gap
• schiff base
• anti-bacterial agent
• frontier molecular orbitals
• crystal structure