Title of article :
Crystal structure, DFT and MEP study of (E)-2-{[(3-chlorophenyl)imino]methyl}-6-methylphenol
Author/Authors :
Saraçoğlu, Hanife Ondokuz Mayıs University - Educational Faculty - Department of Mathematic and Science Education, Turkey , Erman Doğan, Onur Ondokuz Mayıs University - Faculty of Arts and Sciences - Department of Chemistry,Turkey , Ağar, Tuğgan Yeditepe University - Department of Chemical Engineering, Turkey , Dege, Necmi Ondokuz Mayıs University - Faculty of Arts and Sciences - Department of Physics, Turkey , Iskenderov, Turganbay S. Department of Chemistry - Taras Shecchenko National University of Kyiv, Ukraine
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 performe
Keywords :
energy gap , Schiff base , anti-bacterial agent , frontier molecular orbitals , crystal structure
Journal title :
Acta Crystallographica Section E: Crystallographic Communications
