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Updated: Dec 28, 2025
From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Crystal structure, DFT and MEP study of (E)-2-{[(3-chloro-phen-yl)imino]-meth-yl}-6-methyl-phenol
Hanife Saraçoğlu1, Onur Erman Doğan2, Tuğgan Ağar3
1Ondokuz Mayıs University, Educational Faculty, Department of Mathematic and Science Education, 55139, Samsun, Turkey.
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.
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